diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index dd9b538c8f..9c033ec2f5 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -81,29 +81,29 @@ entry( index = 3, - label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", group = """ -1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} 3 *1 R!H u0 {1,D} -4 *4 R!H u0 r1 {2,S} -5 C ux r1 {2,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} +4 *4 C u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} -5 C u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} {5,S} +3 *1 R!H u0 r0 {1,D} +4 *4 C u0 r1 {2,S} +5 C u0 r1 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) @@ -113,11 +113,11 @@ label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 N u0 r0 {1,D} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 N u0 {1,D} 4 *4 C u0 r1 {2,S} -5 C u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) @@ -127,11 +127,11 @@ label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 O u0 r0 {1,D} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} 4 *4 C u0 r1 {2,S} -5 C u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) @@ -269,7 +269,7 @@ 2 *3 N u0 r1 {1,S} {4,S} 3 *1 N u0 r1 {1,D} 4 *4 C u0 r1 {2,S} {5,D} -5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} +5 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D} """, kinetics = None, ) @@ -350,7 +350,7 @@ 2 *3 O u0 r1 {1,S} {4,S} 3 *1 N u0 r1 {1,D} 4 *4 C u0 r1 {2,S} {5,D} -5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} +5 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D} """, kinetics = None, ) @@ -390,7 +390,7 @@ 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} 4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} """, kinetics = None, ) @@ -400,20 +400,6 @@ label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 27, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", - group = -""" 1 *2 C u0 r0 {2,S} {3,D} 2 *3 N u0 {1,S} {4,S} 3 *1 O u0 {1,D} @@ -424,29 +410,14 @@ ) entry( - index = 28, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} -5 O u0 r0 {4,D} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 29, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", + index = 27, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R", group = """ 1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *3 N u0 r0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 r0 {2,S} {5,[S,D,T,B,Q]} 5 O ux {4,[S,D,T,B,Q]} 6 R!H ux {1,[S,D,T,B,Q]} """, @@ -454,93 +425,36 @@ ) entry( - index = 30, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 C u0 r0 {2,S} {5,D} -5 N ux {4,D} -""", - kinetics = None, -) - -entry( - index = 31, + index = 28, label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 R!H u0 {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 32, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", - group = -""" 1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} 3 *1 N u0 {1,D} 4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 N u0 {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 33, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 N u0 r0 {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 34, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 O u0 {4,D} +5 O ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 35, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", + index = 29, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R", group = """ 1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 O u0 r0 {4,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 C u0 r0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} 6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 36, + index = 30, label = "Root_N-1R!H-inRing_2R!H->C", group = """ @@ -553,7 +467,7 @@ ) entry( - index = 37, + index = 31, label = "Root_N-1R!H-inRing_N-2R!H->C", group = """ @@ -570,8 +484,8 @@ L1: Root L2: Root_Ext-2R!H-R L3: Root_Ext-2R!H-R_5R!H->C - L4: Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R L4: Root_Ext-2R!H-R_5R!H->C_4R!H->C + L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->C @@ -594,15 +508,9 @@ L2: Root_N-1R!H-inRing L3: Root_N-1R!H-inRing_Ext-4R!H-R L4: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N - L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O - L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R - L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R - L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O + L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R L4: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N - L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N - L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R - L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N - L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R + L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R L3: Root_N-1R!H-inRing_2R!H->C L3: Root_N-1R!H-inRing_N-2R!H->C """ diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py index f5b656ba26..9a9112de6f 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py @@ -9,135 +9,135 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(3.11403e+20,'s^-1'), n=-1.91643, w0=(671167,'J/mol'), E0=(227910,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2489853322397734, var=103.35155747037187, Tref=1000.0, N=24, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 24 training reactions at node Root - Total Standard Deviation in ln(k): 21.006122624958927"""), + kinetics = ArrheniusBM(A=(2.30449e+26,'s^-1'), n=-3.67965, w0=(664000,'J/mol'), E0=(247186,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.41637278281289714, var=128.17786304001615, Tref=1000.0, N=20, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 20 training reactions at node Root + Total Standard Deviation in ln(k): 23.74290382411667"""), rank = 11, - shortDesc = """BM rule fitted to 24 training reactions at node Root -Total Standard Deviation in ln(k): 21.006122624958927""", + shortDesc = """BM rule fitted to 20 training reactions at node Root +Total Standard Deviation in ln(k): 23.74290382411667""", longDesc = """ -BM rule fitted to 24 training reactions at node Root -Total Standard Deviation in ln(k): 21.006122624958927 +BM rule fitted to 20 training reactions at node Root +Total Standard Deviation in ln(k): 23.74290382411667 """, ) entry( index = 2, label = "Root_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(1.26563e-22,'s^-1'), n=10.0023, w0=(636417,'J/mol'), E0=(45254.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4448894413899516, var=25.919851613271362, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R - Total Standard Deviation in ln(k): 13.836790993424374"""), + kinetics = ArrheniusBM(A=(1.07986e-21,'s^-1'), n=9.62589, w0=(636417,'J/mol'), E0=(33022,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3571800124903484, var=28.092031200167057, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R + Total Standard Deviation in ln(k): 14.035480087290036"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R -Total Standard Deviation in ln(k): 13.836790993424374""", +Total Standard Deviation in ln(k): 14.035480087290036""", longDesc = """ BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R -Total Standard Deviation in ln(k): 13.836790993424374 +Total Standard Deviation in ln(k): 14.035480087290036 """, ) entry( index = 3, label = "Root_1R!H-inRing", - kinetics = ArrheniusBM(A=(1.047e+66,'s^-1'), n=-14.5812, w0=(654062,'J/mol'), E0=(401059,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5126184551256572, var=267.3876986170645, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing - Total Standard Deviation in ln(k): 36.58196427792415"""), + kinetics = ArrheniusBM(A=(5.95588e+67,'s^-1'), n=-15.1817, w0=(654062,'J/mol'), E0=(403939,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5544159323717395, var=269.88167642966965, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 36.83950759794208"""), rank = 11, shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 36.58196427792415""", +Total Standard Deviation in ln(k): 36.83950759794208""", longDesc = """ BM rule fitted to 8 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 36.58196427792415 +Total Standard Deviation in ln(k): 36.83950759794208 """, ) entry( index = 4, label = "Root_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(1.42921e+12,'s^-1'), n=0.272588, w0=(705700,'J/mol'), E0=(162073,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0169552558958688, var=18.84203515518181, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing - Total Standard Deviation in ln(k): 8.744637519563351"""), + kinetics = ArrheniusBM(A=(1.714e+12,'s^-1'), n=0.0344252, w0=(704833,'J/mol'), E0=(136687,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06088719902891068, var=8.841028141402564, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 6.113835418268561"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 8.744637519563351""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 6.113835418268561""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 8.744637519563351 +BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 6.113835418268561 """, ) entry( index = 5, label = "Root_Ext-2R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.95709e-15,'s^-1'), n=7.94274, w0=(624125,'J/mol'), E0=(36543.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8896120741680805, var=1.6673814255816741, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C - Total Standard Deviation in ln(k): 4.823862973780159"""), + kinetics = ArrheniusBM(A=(2.91531e-14,'s^-1'), n=7.49565, w0=(624125,'J/mol'), E0=(13825.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8129505795286808, var=3.6728302512857196, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C + Total Standard Deviation in ln(k): 5.88458990276278"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C -Total Standard Deviation in ln(k): 4.823862973780159""", +Total Standard Deviation in ln(k): 5.88458990276278""", longDesc = """ BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C -Total Standard Deviation in ln(k): 4.823862973780159 +Total Standard Deviation in ln(k): 5.88458990276278 """, ) entry( index = 6, label = "Root_Ext-2R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(5.29289e-37,'s^-1'), n=14.1215, w0=(661000,'J/mol'), E0=(16586.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.725930562005685, var=31.20912802912534, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 33.12392731476194"""), + kinetics = ArrheniusBM(A=(1.48161e-36,'s^-1'), n=13.8864, w0=(661000,'J/mol'), E0=(11036.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.649252153480784, var=28.6187499376758, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 32.45641936565119"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 33.12392731476194""", +Total Standard Deviation in ln(k): 32.45641936565119""", longDesc = """ BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 33.12392731476194 +Total Standard Deviation in ln(k): 32.45641936565119 """, ) entry( index = 7, label = "Root_1R!H-inRing_2R!H->N", - kinetics = ArrheniusBM(A=(4.83039e+87,'s^-1'), n=-20.7641, w0=(638000,'J/mol'), E0=(482767,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.129184246830301, var=422.90828088074545, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N - Total Standard Deviation in ln(k): 51.60167822215132"""), + kinetics = ArrheniusBM(A=(2.50818e+88,'s^-1'), n=-21.0628, w0=(638000,'J/mol'), E0=(484196,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.168561953451146, var=422.3137326737107, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N + Total Standard Deviation in ln(k): 51.671627485424715"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N -Total Standard Deviation in ln(k): 51.60167822215132""", +Total Standard Deviation in ln(k): 51.671627485424715""", longDesc = """ BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N -Total Standard Deviation in ln(k): 51.60167822215132 +Total Standard Deviation in ln(k): 51.671627485424715 """, ) entry( index = 8, label = "Root_1R!H-inRing_N-2R!H->N", - kinetics = ArrheniusBM(A=(3.57104e+57,'s^-1'), n=-12.1805, w0=(670125,'J/mol'), E0=(355647,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.427142357120706, var=535.1560083290228, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N - Total Standard Deviation in ln(k): 49.96220180328063"""), + kinetics = ArrheniusBM(A=(4.09681e+60,'s^-1'), n=-13.1585, w0=(670125,'J/mol'), E0=(360582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5668157718817215, var=547.8562761169217, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N + Total Standard Deviation in ln(k): 50.860213488451016"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N -Total Standard Deviation in ln(k): 49.96220180328063""", +Total Standard Deviation in ln(k): 50.860213488451016""", longDesc = """ BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N -Total Standard Deviation in ln(k): 49.96220180328063 +Total Standard Deviation in ln(k): 50.860213488451016 """, ) entry( index = 9, label = "Root_N-1R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.17409e+12,'s^-1'), n=0.297212, w0=(707000,'J/mol'), E0=(161155,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025396941674194665, var=16.021570096630306, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 8.088155191452177"""), + kinetics = ArrheniusBM(A=(7.50839e+11,'s^-1'), n=0.136197, w0=(707000,'J/mol'), E0=(134212,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01703312323488117, var=1.3519057502930525, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 2.373731974677581"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 8.088155191452177""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 2.373731974677581""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 8.088155191452177 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 2.373731974677581 """, ) @@ -173,38 +173,23 @@ entry( index = 12, - label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(7.98007e+11,'s^-1'), n=0.338845, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 13, label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", - kinetics = ArrheniusBM(A=(1.5457e-15,'s^-1'), n=7.99283, w0=(661000,'J/mol'), E0=(66100,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.92545895214582, var=0.05532539280288581, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C - Total Standard Deviation in ln(k): 20.384754211192494"""), + kinetics = ArrheniusBM(A=(1.84746e-16,'s^-1'), n=8.14258, w0=(645667,'J/mol'), E0=(64566.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7487509793916722, var=1.4587138791120244, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C + Total Standard Deviation in ln(k): 4.3025473220224155"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C -Total Standard Deviation in ln(k): 20.384754211192494""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 4.3025473220224155""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C -Total Standard Deviation in ln(k): 20.384754211192494 +BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 4.3025473220224155 """, ) entry( - index = 14, + index = 13, label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", - kinetics = ArrheniusBM(A=(7.5809e+11,'s^-1'), n=0.263048, w0=(559500,'J/mol'), E0=(131897,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C + kinetics = ArrheniusBM(A=(7.88104e+10,'s^-1'), n=0.444174, w0=(559500,'J/mol'), E0=(121694,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C @@ -217,9 +202,9 @@ ) entry( - index = 15, + index = 14, label = "Root_Ext-2R!H-R_N-5R!H->C_3R!H->N", - kinetics = ArrheniusBM(A=(3.90941e+10,'s^-1'), n=0.721594, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N + kinetics = ArrheniusBM(A=(3.19239e+10,'s^-1'), n=0.633646, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N @@ -232,9 +217,9 @@ ) entry( - index = 16, + index = 15, label = "Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N", - kinetics = ArrheniusBM(A=(9.08391e+10,'s^-1'), n=0.559605, w0=(707000,'J/mol'), E0=(197781,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N + kinetics = ArrheniusBM(A=(7.16673e+09,'s^-1'), n=0.77465, w0=(707000,'J/mol'), E0=(194100,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N @@ -247,24 +232,24 @@ ) entry( - index = 17, + index = 16, label = "Root_1R!H-inRing_2R!H->N_3R!H->N", - kinetics = ArrheniusBM(A=(2.5627e-25,'s^-1'), n=11.532, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0471320207033354, var=37.83890763345716, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N - Total Standard Deviation in ln(k): 14.96277963690898"""), + kinetics = ArrheniusBM(A=(7.79562e-25,'s^-1'), n=11.2893, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0768327727097848, var=36.91907930296372, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N + Total Standard Deviation in ln(k): 14.886595318028107"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N -Total Standard Deviation in ln(k): 14.96277963690898""", +Total Standard Deviation in ln(k): 14.886595318028107""", longDesc = """ BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N -Total Standard Deviation in ln(k): 14.96277963690898 +Total Standard Deviation in ln(k): 14.886595318028107 """, ) entry( - index = 18, + index = 17, label = "Root_1R!H-inRing_2R!H->N_N-3R!H->N", - kinetics = ArrheniusBM(A=(1.5373e+10,'s^-1'), n=1.12018, w0=(707000,'J/mol'), E0=(429584,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N + kinetics = ArrheniusBM(A=(1.14287e+10,'s^-1'), n=1.07105, w0=(707000,'J/mol'), E0=(428529,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N @@ -277,24 +262,24 @@ ) entry( - index = 19, + index = 18, label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", - kinetics = ArrheniusBM(A=(4.83275e+67,'s^-1'), n=-15.104, w0=(707000,'J/mol'), E0=(416393,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5423715033712326, var=749.7290753599457, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C - Total Standard Deviation in ln(k): 58.76731938407889"""), + kinetics = ArrheniusBM(A=(5.17463e+69,'s^-1'), n=-15.7846, w0=(707000,'J/mol'), E0=(419904,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.6020204647519467, var=752.2013288923092, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C + Total Standard Deviation in ln(k): 59.0076206693908"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C -Total Standard Deviation in ln(k): 58.76731938407889""", +Total Standard Deviation in ln(k): 59.0076206693908""", longDesc = """ BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C -Total Standard Deviation in ln(k): 58.76731938407889 +Total Standard Deviation in ln(k): 59.0076206693908 """, ) entry( - index = 20, + index = 19, label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", - kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(124536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C + kinetics = ArrheniusBM(A=(3.23202e+11,'s^-1'), n=0.959257, w0=(559500,'J/mol'), E0=(116309,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C @@ -307,39 +292,54 @@ ) entry( - index = 21, + index = 20, label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", - kinetics = ArrheniusBM(A=(4.6152e+12,'s^-1'), n=0.237708, w0=(707000,'J/mol'), E0=(162124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.026486858660185405, var=26.778014476754585, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N - Total Standard Deviation in ln(k): 10.44054826608419"""), + kinetics = ArrheniusBM(A=(7.42118e+12,'s^-1'), n=-0.057127, w0=(707000,'J/mol'), E0=(136643,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010222737318967457, var=0.4833412136116934, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N + Total Standard Deviation in ln(k): 1.4194321346238945"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N -Total Standard Deviation in ln(k): 10.44054826608419""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 1.4194321346238945""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N -Total Standard Deviation in ln(k): 10.44054826608419 +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 1.4194321346238945 """, ) entry( - index = 22, + index = 21, label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", - kinetics = ArrheniusBM(A=(2.94384e+11,'s^-1'), n=0.35852, w0=(707000,'J/mol'), E0=(160169,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.016746619657169413, var=20.83377532884782, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N - Total Standard Deviation in ln(k): 9.19249586318171"""), + kinetics = ArrheniusBM(A=(7.42131e+10,'s^-1'), n=0.332427, w0=(707000,'J/mol'), E0=(131754,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0006044627176402661, var=1.3355604139234127, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N + Total Standard Deviation in ln(k): 2.318319891761889"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 2.318319891761889""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 2.318319891761889 +""", +) + +entry( + index = 22, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(9.35695e+11,'s^-1'), n=0.214198, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N -Total Standard Deviation in ln(k): 9.19249586318171""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N -Total Standard Deviation in ln(k): 9.19249586318171 +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", - kinetics = ArrheniusBM(A=(1.00046e+12,'s^-1'), n=0.355217, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N + kinetics = ArrheniusBM(A=(9.61405e+11,'s^-1'), n=0.233577, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N @@ -354,7 +354,7 @@ entry( index = 24, label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", - kinetics = ArrheniusBM(A=(7.58556e+11,'s^-1'), n=0.301396, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N + kinetics = ArrheniusBM(A=(3.83567e+11,'s^-1'), n=0.27432, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N @@ -369,22 +369,22 @@ entry( index = 25, label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.08157e-17,'s^-1'), n=9.35044, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.803854354883043, var=0.32490167187561364, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C - Total Standard Deviation in ln(k): 20.75037619267036"""), + kinetics = ArrheniusBM(A=(2.55603e-17,'s^-1'), n=9.13956, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.73338536715972, var=0.32655979383658124, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C + Total Standard Deviation in ln(k): 20.576230589316168"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C -Total Standard Deviation in ln(k): 20.75037619267036""", +Total Standard Deviation in ln(k): 20.576230589316168""", longDesc = """ BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C -Total Standard Deviation in ln(k): 20.75037619267036 +Total Standard Deviation in ln(k): 20.576230589316168 """, ) entry( index = 26, label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C + kinetics = ArrheniusBM(A=(3.92014e+10,'s^-1'), n=1.31782, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C @@ -399,7 +399,7 @@ entry( index = 27, label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(430709,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R + kinetics = ArrheniusBM(A=(1.61854e+10,'s^-1'), n=0.947053, w0=(707000,'J/mol'), E0=(429654,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R @@ -414,7 +414,7 @@ entry( index = 28, label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C + kinetics = ArrheniusBM(A=(1.42792e+11,'s^-1'), n=1.12171, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C @@ -429,7 +429,7 @@ entry( index = 29, label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.23586e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(191263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C + kinetics = ArrheniusBM(A=(7.48935e+10,'s^-1'), n=1.24936, w0=(707000,'J/mol'), E0=(189635,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C @@ -443,68 +443,38 @@ entry( index = 30, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", - kinetics = ArrheniusBM(A=(1.4157e+13,'s^-1'), n=0.116469, w0=(707000,'J/mol'), E0=(150200,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.024797229953593753, var=12.258043364057169, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O - Total Standard Deviation in ln(k): 7.08118053561588"""), + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.00957e+13,'s^-1'), n=-0.120785, w0=(707000,'J/mol'), E0=(137481,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O -Total Standard Deviation in ln(k): 7.08118053561588""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O -Total Standard Deviation in ln(k): 7.08118053561588 +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 31, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", - kinetics = ArrheniusBM(A=(2.30252e+10,'s^-1'), n=0.837267, w0=(707000,'J/mol'), E0=(195266,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.84315e+12,'s^-1'), n=-0.0912511, w0=(707000,'J/mol'), E0=(137560,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 32, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", - kinetics = ArrheniusBM(A=(1.50036e+10,'s^-1'), n=0.759237, w0=(707000,'J/mol'), E0=(181473,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0031826932391024877, var=21.29156289472698, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N - Total Standard Deviation in ln(k): 9.258401991518488"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N -Total Standard Deviation in ln(k): 9.258401991518488""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N -Total Standard Deviation in ln(k): 9.258401991518488 -""", -) - -entry( - index = 33, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", - kinetics = ArrheniusBM(A=(8.99356e+09,'s^-1'), n=0.762386, w0=(707000,'J/mol'), E0=(131558,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0013555408842965467, var=1.8883622591608438, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N - Total Standard Deviation in ln(k): 2.758266593399976"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N -Total Standard Deviation in ln(k): 2.758266593399976""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N -Total Standard Deviation in ln(k): 2.758266593399976 -""", -) - -entry( - index = 34, label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R + kinetics = ArrheniusBM(A=(8.04681e+10,'s^-1'), n=1.21369, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R @@ -516,63 +486,3 @@ """, ) -entry( - index = 35, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.88231e+11,'s^-1'), n=0.661449, w0=(707000,'J/mol'), E0=(168563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 36, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.57015e+11,'s^-1'), n=0.576299, w0=(707000,'J/mol'), E0=(133711,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 37, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.10312e+11,'s^-1'), n=0.507696, w0=(707000,'J/mol'), E0=(169853,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 38, - label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.85823e+11,'s^-1'), n=0.331305, w0=(707000,'J/mol'), E0=(135901,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt index 7036b8f476..5589a76c05 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt @@ -23,42 +23,18 @@ C3H6O-2 10 H u0 p0 c0 {4,S} C2H4N2O2 -1 O u0 p2 c0 {5,D} -2 *1 O u0 p2 c0 {6,D} -3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} - -C2H4N2O2-2 -1 *1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *3 N u0 p1 c0 {6,D} {10,S} -5 *4 C u0 p0 c0 {1,S} {2,D} {3,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-3 1 *1 O u0 p2 c0 {5,D} 2 O u0 p2 c0 {6,D} 3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} +4 N u0 p1 c0 {5,S} {9,S} {10,S} 5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *4 C u0 p0 c0 {2,D} {3,S} {10,S} +6 *4 C u0 p0 c0 {2,D} {3,S} {8,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} -C2H4N2O2-4 +C2H4N2O2-2 1 *1 O u0 p2 c0 {5,S} {6,S} 2 O u0 p2 c0 {6,D} 3 N u0 p1 c0 {5,S} {7,S} {8,S} @@ -168,28 +144,6 @@ C2H2N2O-4 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} -C2H4N2O -1 *1 O u0 p2 c0 {5,D} -2 *3 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {4,D} {9,S} -4 *4 C u0 p0 c0 {2,S} {3,D} {7,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {3,S} - -C2H4N2O-2 -1 *1 O u0 p2 c0 {4,S} {5,S} -2 *3 N u0 p1 c0 {5,D} {8,S} -3 N u0 p1 c0 {4,D} {9,S} -4 *4 C u0 p0 c0 {1,S} {3,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} - C3H3NO 1 *3 O u0 p2 c0 {3,S} {5,S} 2 *1 N u0 p1 c0 {4,S} {5,D} diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py index 65509b2d7f..a60dc6a2a0 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py @@ -26,41 +26,24 @@ index = 1, label = "C2H4N2O2 <=> C2H4N2O2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.88231e+11,'s^-1'), n=0.661449, Ea=(208.054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1914, dn = +|- 0.0232376, dEa = +|- 0.119825 kJ/mol"""), + kinetics = Arrhenius(A=(1.00957e+13,'s^-1'), n=-0.120785, Ea=(192.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17679, dn = +|- 0.0216006, dEa = +|- 0.111384 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ -Original entry: r001084 <=> p001086 +Original entry: r001085 <=> p001088 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( index = 2, - label = "C2H4N2O2-3 <=> C2H4N2O2-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.57015e+11,'s^-1'), n=0.576299, Ea=(192.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15438, dn = +|- 0.0190497, dEa = +|- 0.0982302 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Original entry: r001084 <=> p001088 -Calculated by Kevin Spiekermann -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS -""", -) - -entry( - index = 3, label = "C2H3N3 <=> C2H3N3-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.23088e+11,'s^-1'), n=1.34775, Ea=(406.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46535, dn = +|- 0.0507003, dEa = +|- 0.261437 kJ/mol"""), + kinetics = Arrhenius(A=(7.84027e+10,'s^-1'), n=1.31782, Ea=(406.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.44696, dn = +|- 0.0490241, dEa = +|- 0.252794 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -69,15 +52,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 4, + index = 3, label = "C2H3NO2 <=> C2H3NO2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.38947e+11,'s^-1'), n=0.419069, Ea=(103.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11238, dn = +|- 0.0141317, dEa = +|- 0.0728703 kJ/mol"""), + kinetics = Arrhenius(A=(1.90422e+13,'s^-1'), n=-0.320329, Ea=(105.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07354, dn = +|- 0.00941532, dEa = +|- 0.0485503 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -86,15 +69,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 5, + index = 4, label = "C2H2N2O <=> C2H2N2O-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.47172e+11,'s^-1'), n=1.27308, Ea=(321.43,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45225, dn = +|- 0.0495083, dEa = +|- 0.25529 kJ/mol"""), + kinetics = Arrhenius(A=(1.49787e+11,'s^-1'), n=1.24936, Ea=(321.691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.43847, dn = +|- 0.0482433, dEa = +|- 0.248768 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -103,15 +86,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 6, + index = 5, label = "C3H4N2 <=> C3H4N2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.47516e+11,'s^-1'), n=1.23379, Ea=(439.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38946, dn = +|- 0.0436439, dEa = +|- 0.225051 kJ/mol"""), + kinetics = Arrhenius(A=(1.07396e+11,'s^-1'), n=1.18751, Ea=(440.095,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.3651, dn = +|- 0.0412969, dEa = +|- 0.212948 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -120,15 +103,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 7, + index = 6, label = "C2H2N2O-3 <=> C2H2N2O-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.0435e+11,'s^-1'), n=1.01704, Ea=(242.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32691, dn = +|- 0.0375319, dEa = +|- 0.193534 kJ/mol"""), + kinetics = Arrhenius(A=(3.23202e+11,'s^-1'), n=0.959257, Ea=(243.463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.29772, dn = +|- 0.0345798, dEa = +|- 0.178312 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -137,32 +120,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 8, - label = "C2H4N2O <=> C2H4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.30252e+10,'s^-1'), n=0.837267, Ea=(238.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22417, dn = +|- 0.0268381, dEa = +|- 0.138391 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Original entry: r005588 <=> p005593 -Calculated by Kevin Spiekermann -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS -""", -) - -entry( - index = 9, + index = 7, label = "C3H3NO <=> C3H3NO-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6259e+11,'s^-1'), n=1.19107, Ea=(359.894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39462, dn = +|- 0.0441353, dEa = +|- 0.227585 kJ/mol"""), + kinetics = Arrhenius(A=(1.42792e+11,'s^-1'), n=1.12171, Ea=(360.677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.35846, dn = +|- 0.0406495, dEa = +|- 0.20961 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -171,15 +137,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 10, + index = 8, label = "C4H3N3 <=> C4H3N3-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.04679e+11,'s^-1'), n=1.26667, Ea=(446.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39754, dn = +|- 0.0444136, dEa = +|- 0.22902 kJ/mol"""), + kinetics = Arrhenius(A=(8.04681e+10,'s^-1'), n=1.21369, Ea=(447.107,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36962, dn = +|- 0.0417358, dEa = +|- 0.215211 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -188,15 +154,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 11, + index = 9, label = "C4H4N2O <=> C4H4N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1761e+10,'s^-1'), n=0.996245, Ea=(380.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.27748, dn = +|- 0.0324947, dEa = +|- 0.16756 kJ/mol"""), + kinetics = Arrhenius(A=(1.61854e+10,'s^-1'), n=0.947053, Ea=(380.965,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.24984, dn = +|- 0.0295922, dEa = +|- 0.152593 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -205,7 +171,7 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) diff --git a/input/kinetics/families/Ketoenol/groups.py b/input/kinetics/families/Ketoenol/groups.py index b03c2d69e4..f12da3b153 100644 --- a/input/kinetics/families/Ketoenol/groups.py +++ b/input/kinetics/families/Ketoenol/groups.py @@ -83,7 +83,7 @@ """ 1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 [I,N,Br,F,Cl,O,P,S,Si] u0 {1,D} +3 *1 [I,Br,Cl,O,P,S,F,N,Si] u0 {1,D} 4 *4 H u0 {2,S} """, kinetics = None, @@ -104,238 +104,203 @@ entry( index = 5, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,S} -4 *4 H u0 {2,S} -5 C u0 {3,S} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 6, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,S} +3 *1 N u0 {1,D} 4 *4 H u0 {2,S} -5 C u0 r0 {3,S} -6 R!H ux {1,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 7, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing", group = """ -1 *2 C u0 r0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} 2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} +3 *1 N u0 r0 {1,D} 4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +5 R!H ux r1 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 N u0 r0 {5,D} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 [I,Br,F,Cl,O,P,S,C,Si] u0 r0 {5,D} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux r0 {1,[S,D,T,B,Q]} {6,S} +6 R!H u0 {5,S} """, kinetics = None, ) entry( index = 10, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C ux r0 {1,[S,D,T,B,Q]} {6,S} +6 R!H u0 {5,S} """, kinetics = None, ) entry( index = 11, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C", group = """ -1 *2 C u0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C u0 {1,S} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 12, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,S} +6 C u0 {5,S} {7,D} +7 N u0 r0 {6,D} """, kinetics = None, ) entry( index = 13, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,S} +6 C u0 {5,S} {7,D} +7 [I,Br,Cl,O,P,S,F,C,Si] u0 r0 {6,D} """, kinetics = None, ) entry( index = 14, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 O u0 {6,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H u0 r0 {1,S} {6,[D,T]} +6 R!H ux r0 {5,[D,T]} """, kinetics = None, ) entry( index = 15, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,D} +6 N u0 r0 {5,D} """, kinetics = None, ) entry( index = 17, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", group = """ -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} +3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} 4 *4 H u0 {2,S} -5 N ux r1 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +5 C ux {3,[S,D,T,B,Q]} {6,D} +6 [I,Br,Cl,O,P,S,F,C,Si] u0 r0 {5,D} """, kinetics = None, ) entry( index = 18, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", - group = -""" -1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 19, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 O u0 {1,S} {6,S} -6 C ux {5,S} {7,[S,D,T,B,Q]} -7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 20, label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N", group = """ @@ -348,7 +313,7 @@ ) entry( - index = 21, + index = 19, label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", group = """ @@ -362,7 +327,7 @@ ) entry( - index = 22, + index = 20, label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", group = """ @@ -383,21 +348,19 @@ L3: Root_3R!H->C_Ext-1R!H-R L2: Root_N-3R!H->C L3: Root_N-3R!H->C_3BrClFINOPSSi->N - L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N - L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C - L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R - L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C - L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O - L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O - L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N - L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing - L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing - L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C + L9: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N + L9: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N L3: Root_N-3R!H->C_N-3BrClFINOPSSi->N L4: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R L5: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R diff --git a/input/kinetics/families/Ketoenol/rules.py b/input/kinetics/families/Ketoenol/rules.py index 2706a5f0f6..9019dcd732 100644 --- a/input/kinetics/families/Ketoenol/rules.py +++ b/input/kinetics/families/Ketoenol/rules.py @@ -9,15 +9,15 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(4.70715e-12,'s^-1'), n=7.18941, w0=(792618,'J/mol'), E0=(96849.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.048623136096174725, var=7.38275188734163, Tref=1000.0, N=17, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 17 training reactions at node Root - Total Standard Deviation in ln(k): 5.569278438749864"""), + kinetics = ArrheniusBM(A=(3.64543e-12,'s^-1'), n=7.0342, w0=(791900,'J/mol'), E0=(96088.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.025591830299650252, var=3.209136248979107, Tref=1000.0, N=15, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 15 training reactions at node Root + Total Standard Deviation in ln(k): 3.6555959704468117"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root -Total Standard Deviation in ln(k): 5.569278438749864""", + shortDesc = """BM rule fitted to 15 training reactions at node Root +Total Standard Deviation in ln(k): 3.6555959704468117""", longDesc = """ -BM rule fitted to 17 training reactions at node Root -Total Standard Deviation in ln(k): 5.569278438749864 +BM rule fitted to 15 training reactions at node Root +Total Standard Deviation in ln(k): 3.6555959704468117 """, ) @@ -39,15 +39,15 @@ entry( index = 3, label = "Root_N-3R!H->C", - kinetics = ArrheniusBM(A=(2.87617e-12,'s^-1'), n=7.25159, w0=(794571,'J/mol'), E0=(96067.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05095623138621764, var=6.9856901089733165, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R!H->C',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R!H->C - Total Standard Deviation in ln(k): 5.4266369823609475"""), + kinetics = ArrheniusBM(A=(2.14216e-12,'s^-1'), n=7.10076, w0=(794000,'J/mol'), E0=(95211.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.027300955354671547, var=2.809838899397277, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R!H->C + Total Standard Deviation in ln(k): 3.4290473906824763"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R!H->C -Total Standard Deviation in ln(k): 5.4266369823609475""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 3.4290473906824763""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-3R!H->C -Total Standard Deviation in ln(k): 5.4266369823609475 +BM rule fitted to 12 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 3.4290473906824763 """, ) @@ -69,15 +69,15 @@ entry( index = 5, label = "Root_N-3R!H->C_3BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(7.04228e-12,'s^-1'), n=7.149, w0=(798000,'J/mol'), E0=(99279.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.037889180917409476, var=6.328452360267048, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N - Total Standard Deviation in ln(k): 5.138393785410001"""), + kinetics = ArrheniusBM(A=(1.30473e-11,'s^-1'), n=6.87514, w0=(798000,'J/mol'), E0=(99876.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0117411635116814, var=0.6446492092925814, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N + Total Standard Deviation in ln(k): 1.6391032023367265"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N -Total Standard Deviation in ln(k): 5.138393785410001""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.6391032023367265""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N -Total Standard Deviation in ln(k): 5.138393785410001 +BM rule fitted to 9 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.6391032023367265 """, ) @@ -98,68 +98,23 @@ entry( index = 7, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", - kinetics = ArrheniusBM(A=(4.42102e-08,'s^-1'), n=6.02684, w0=(798000,'J/mol'), E0=(100291,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04644471083794055, var=26.35201393188678, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R - Total Standard Deviation in ln(k): 10.407844939707589"""), + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.09806e-11,'s^-1'), n=6.89792, w0=(798000,'J/mol'), E0=(99858.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0190200390037195, var=1.0964123289271033, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 2.1469413209668056"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R -Total Standard Deviation in ln(k): 10.407844939707589""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.1469413209668056""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R -Total Standard Deviation in ln(k): 10.407844939707589 +BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.1469413209668056 """, ) entry( index = 8, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(9.59297e-14,'s^-1'), n=7.69658, w0=(798000,'J/mol'), E0=(100978,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008127373484941138, var=0.13233644987650478, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 0.749704609952026"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 0.749704609952026""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 0.749704609952026 -""", -) - -entry( - index = 9, - label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(2857.3,'s^-1'), n=2.79065, w0=(782000,'J/mol'), E0=(88663.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.015825826525184e-07, var=0.0007766175206250726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.05586817935319939"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.05586817935319939""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.05586817935319939 -""", -) - -entry( - index = 10, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(8.00037e+12,'s^-1'), n=0.391734, w0=(798000,'J/mol'), E0=(115905,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 11, label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(3.63498e-12,'s^-1'), n=7.20509, w0=(798000,'J/mol'), E0=(105249,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + kinetics = ArrheniusBM(A=(6.24893e-09,'s^-1'), n=6.18216, w0=(798000,'J/mol'), E0=(107861,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R @@ -172,9 +127,9 @@ ) entry( - index = 12, + index = 9, label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(2.13103e-12,'s^-1'), n=7.21352, w0=(798000,'J/mol'), E0=(101137,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + kinetics = ArrheniusBM(A=(3.10725e-11,'s^-1'), n=6.76455, w0=(798000,'J/mol'), E0=(102204,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N @@ -187,9 +142,9 @@ ) entry( - index = 13, + index = 10, label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(6.18181e-12,'s^-1'), n=7.01339, w0=(798000,'J/mol'), E0=(99403.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + kinetics = ArrheniusBM(A=(6.36022e-11,'s^-1'), n=6.62861, w0=(798000,'J/mol'), E0=(100596,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N @@ -202,37 +157,37 @@ ) entry( - index = 14, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(3.52889e-15,'s^-1'), n=8.14889, w0=(798000,'J/mol'), E0=(98709.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0060049628157933235, var=0.37717516496187486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C - Total Standard Deviation in ln(k): 1.246287639507079"""), + index = 11, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2857.3,'s^-1'), n=2.79065, w0=(782000,'J/mol'), E0=(88663.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.015825826525184e-07, var=0.0007766175206250726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.05586817935319939"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 1.246287639507079""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 1.246287639507079 +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939 """, ) entry( - index = 15, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(7.43586e-13,'s^-1'), n=7.42108, w0=(798000,'J/mol'), E0=(102563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004210953566892827, var=0.20127748890718947, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 0.9099838245929136"""), + index = 12, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(2.87238e-12,'s^-1'), n=7.05581, w0=(798000,'J/mol'), E0=(99707.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02252736485366013, var=0.8629404088644341, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.9188917676717938"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 0.9099838245929136""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9188917676717938""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 0.9099838245929136 +BM rule fitted to 5 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.9188917676717938 """, ) entry( - index = 16, + index = 13, label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(85014.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), @@ -247,106 +202,121 @@ ) entry( - index = 17, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(103171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + index = 14, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing", + kinetics = ArrheniusBM(A=(1.68509e-11,'s^-1'), n=6.88807, w0=(798000,'J/mol'), E0=(102832,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 18, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", - kinetics = ArrheniusBM(A=(9.26244e-13,'s^-1'), n=7.34559, w0=(798000,'J/mol'), E0=(102159,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 15, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(2.36128e-12,'s^-1'), n=7.07296, w0=(798000,'J/mol'), E0=(99585.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.029593247978928896, var=1.2653129163997325, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing + Total Standard Deviation in ln(k): 2.3294037749260914"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 2.3294037749260914""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing +Total Standard Deviation in ln(k): 2.3294037749260914 """, ) entry( - index = 19, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", - kinetics = ArrheniusBM(A=(6.99061e-13,'s^-1'), n=7.44526, w0=(798000,'J/mol'), E0=(102738,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004731463438640534, var=0.28391442034031983, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O - Total Standard Deviation in ln(k): 1.0800835278451721"""), + index = 16, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(7.93116e-11,'s^-1'), n=6.59023, w0=(798000,'J/mol'), E0=(104253,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004083326014350255, var=0.36678964389307633, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 1.2243905404532403"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O -Total Standard Deviation in ln(k): 1.0800835278451721""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 1.2243905404532403""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O -Total Standard Deviation in ln(k): 1.0800835278451721 +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 1.2243905404532403 """, ) entry( - index = 20, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", - kinetics = ArrheniusBM(A=(2.42473e-12,'s^-1'), n=7.26154, w0=(798000,'J/mol'), E0=(100991,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010131706773348554, var=0.27551282913717107, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N - Total Standard Deviation in ln(k): 1.0548173841742803"""), + index = 17, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(3.02789e-13,'s^-1'), n=7.48219, w0=(798000,'J/mol'), E0=(95953.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N -Total Standard Deviation in ln(k): 1.0548173841742803""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N -Total Standard Deviation in ln(k): 1.0548173841742803 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 21, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", - kinetics = ArrheniusBM(A=(1.40253e-13,'s^-1'), n=7.701, w0=(798000,'J/mol'), E0=(107078,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + index = 18, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C", + kinetics = ArrheniusBM(A=(1.30511e-12,'s^-1'), n=7.26372, w0=(798000,'J/mol'), E0=(105105,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 22, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", - kinetics = ArrheniusBM(A=(4.47903e-12,'s^-1'), n=7.22226, w0=(798000,'J/mol'), E0=(102310,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + index = 19, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C", + kinetics = ArrheniusBM(A=(8.42992e-10,'s^-1'), n=6.22192, w0=(798000,'J/mol'), E0=(104542,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.0517082806578122e-05, var=0.15820189146844285, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C + Total Standard Deviation in ln(k): 0.7974520617821278"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C +Total Standard Deviation in ln(k): 0.7974520617821278""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C +Total Standard Deviation in ln(k): 0.7974520617821278 +""", +) + +entry( + index = 20, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N", + kinetics = ArrheniusBM(A=(1.95577e-10,'s^-1'), n=6.41822, w0=(798000,'J/mol'), E0=(102434,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_7R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 23, - label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", - kinetics = ArrheniusBM(A=(1.70268e-12,'s^-1'), n=7.27027, w0=(798000,'J/mol'), E0=(100050,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + index = 21, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(5.58698e-10,'s^-1'), n=6.27942, w0=(798000,'J/mol'), E0=(105618,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->C_Ext-6R!H-R_N-7R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Ketoenol/training/dictionary.txt b/input/kinetics/families/Ketoenol/training/dictionary.txt index 32ed26d741..0bcbe309d3 100644 --- a/input/kinetics/families/Ketoenol/training/dictionary.txt +++ b/input/kinetics/families/Ketoenol/training/dictionary.txt @@ -107,42 +107,18 @@ C3H6OS-2 11 *4 H u0 p0 c0 {1,S} C2H4N2O2 -1 *3 O u0 p2 c0 {5,S} {10,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {5,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {4,S} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 *4 H u0 p0 c0 {1,S} - -C2H4N2O2-2 -1 *3 O u0 p2 c0 {5,D} -2 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {10,S} -7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} - -C2H4N2O2-3 -1 *3 O u0 p2 c0 {5,S} {10,S} +1 *3 O u0 p2 c0 {5,S} {9,S} 2 O u0 p2 c0 {6,D} 3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 *1 N u0 p1 c0 {5,D} {9,S} +4 *1 N u0 p1 c0 {5,D} {10,S} 5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} 6 C u0 p0 c0 {2,D} {3,S} {8,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} -10 *4 H u0 p0 c0 {1,S} +9 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} -C2H4N2O2-4 +C2H4N2O2-2 1 *3 O u0 p2 c0 {5,D} 2 O u0 p2 c0 {6,D} 3 N u0 p1 c0 {5,S} {6,S} {7,S} @@ -151,65 +127,41 @@ C2H4N2O2-4 6 C u0 p0 c0 {2,D} {3,S} {8,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} -10 *4 H u0 p0 c0 {4,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C2H4N2O2-5 +C2H4N2O2-3 1 *3 O u0 p2 c0 {6,S} {10,S} 2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} +3 N u0 p1 c0 {5,S} {8,S} {9,S} 4 *1 N u0 p1 c0 {5,S} {6,D} 5 C u0 p0 c0 {2,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} -7 H u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} 10 *4 H u0 p0 c0 {1,S} -C2H4N2O2-6 +C2H4N2O2-4 1 O u0 p2 c0 {5,D} 2 *3 O u0 p2 c0 {6,D} 3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} +4 N u0 p1 c0 {5,S} {9,S} {10,S} 5 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {8,S} 7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} - -C2H4N2O2-7 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,S} {8,S} -3 *1 N u0 p1 c0 {5,D} {9,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-8 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {5,S} {8,S} {9,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} C3H3NO -1 *3 O u0 p2 c0 {3,S} {7,S} -2 *1 N u0 p1 c0 {3,D} {6,S} +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *1 N u0 p1 c0 {3,D} {7,S} 3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} 4 C u0 p0 c0 {3,S} {5,T} 5 C u0 p0 c0 {4,T} {8,S} -6 H u0 p0 c0 {2,S} -7 *4 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {5,S} C3H3NO-2 @@ -218,8 +170,8 @@ C3H3NO-2 3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} 4 C u0 p0 c0 {3,S} {5,T} 5 C u0 p0 c0 {4,T} {8,S} -6 H u0 p0 c0 {2,S} -7 *4 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {5,S} C3H6N2O @@ -253,15 +205,15 @@ C3H6N2O-2 C2H5N3O 1 *3 O u0 p2 c0 {5,S} {9,S} 2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 *1 N u0 p1 c0 {5,D} {10,S} -4 N u0 p1 c0 {6,D} {11,S} +3 *1 N u0 p1 c0 {5,D} {11,S} +4 N u0 p1 c0 {6,D} {10,S} 5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} 6 C u0 p0 c0 {2,S} {4,D} {8,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {6,S} 9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} C2H5N3O-2 1 *3 O u0 p2 c0 {5,D} @@ -296,7 +248,7 @@ C2H3NO2-2 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C2H4N2O2-9 +C2H4N2O2-5 1 *3 O u0 p2 c0 {6,S} {9,S} 2 O u0 p2 c0 {5,D} 3 N u0 p1 c0 {5,S} {7,S} {8,S} @@ -308,7 +260,7 @@ C2H4N2O2-9 9 *4 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {4,S} -C2H4N2O2-10 +C2H4N2O2-6 1 *3 O u0 p2 c0 {6,D} 2 O u0 p2 c0 {5,D} 3 N u0 p1 c0 {5,S} {7,S} {8,S} @@ -321,15 +273,15 @@ C2H4N2O2-10 10 H u0 p0 c0 {4,S} C2H4N2O -1 *3 O u0 p2 c0 {5,S} {9,S} +1 *3 O u0 p2 c0 {5,S} {8,S} 2 *1 N u0 p1 c0 {4,S} {5,D} -3 N u0 p1 c0 {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {3,S} -9 *4 H u0 p0 c0 {1,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *4 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} C2H4N2O-2 1 *3 O u0 p2 c0 {5,D} @@ -343,14 +295,14 @@ C2H4N2O-2 9 H u0 p0 c0 {3,S} CH4N2O -1 *3 O u0 p2 c0 {4,S} {8,S} +1 *3 O u0 p2 c0 {4,S} {7,S} 2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {4,D} {7,S} +3 *1 N u0 p1 c0 {4,D} {8,S} 4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} CH4N2O-2 1 *3 O u0 p2 c0 {4,D} @@ -359,6 +311,6 @@ CH4N2O-2 4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/Ketoenol/training/reactions.py b/input/kinetics/families/Ketoenol/training/reactions.py index ac79d82b5c..c136b05ffe 100644 --- a/input/kinetics/families/Ketoenol/training/reactions.py +++ b/input/kinetics/families/Ketoenol/training/reactions.py @@ -89,16 +89,16 @@ index = 6, label = "C2H4N2O2 <=> C2H4N2O2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.00037e+12,'s^-1'), n=0.391734, Ea=(94.5149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18377, dn = +|- 0.0223855, dEa = +|- 0.115431 kJ/mol"""), + kinetics = Arrhenius(A=(5.58698e-10,'s^-1'), n=6.27942, Ea=(73.9697,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 105.212, dn = +|- 0.617802, dEa = +|- 3.18571 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ -Original entry: p001084 <=> r001084 +Original entry: p001085 <=> r001085 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) @@ -106,58 +106,24 @@ index = 7, label = "C2H4N2O2-3 <=> C2H4N2O2-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.26244e-13,'s^-1'), n=7.34559, Ea=(70.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 109.399, dn = +|- 0.62298, dEa = +|- 3.21241 kJ/mol"""), + kinetics = Arrhenius(A=(6.24893e-09,'s^-1'), n=6.18216, Ea=(82.1219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 110.839, dn = +|- 0.624715, dEa = +|- 3.22135 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ -Original entry: p001085 <=> r001084 +Original entry: p001089 <=> r001085 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( index = 8, - label = "C2H4N2O2-5 <=> C2H4N2O2-6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63498e-12,'s^-1'), n=7.20509, Ea=(79.6963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 110.489, dn = +|- 0.624295, dEa = +|- 3.21919 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Original entry: p001089 <=> r001084 -Calculated by Kevin Spiekermann -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS -""", -) - -entry( - index = 9, - label = "C2H4N2O2-7 <=> C2H4N2O2-8", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.40253e-13,'s^-1'), n=7.701, Ea=(72.7924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 138.963, dn = +|- 0.65472, dEa = +|- 3.37608 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Original entry: p001691 <=> r001691 -Calculated by Kevin Spiekermann -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS -""", -) - -entry( - index = 10, label = "C3H3NO <=> C3H3NO-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.48602e-15,'s^-1'), n=8.00071, Ea=(73.8737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 162.648, dn = +|- 0.675603, dEa = +|- 3.48376 kJ/mol"""), + kinetics = Arrhenius(A=(3.02789e-13,'s^-1'), n=7.48219, Ea=(75.5303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 172.661, dn = +|- 0.68353, dEa = +|- 3.52464 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -166,15 +132,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 11, + index = 9, label = "C3H6N2O <=> C3H6N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.47903e-12,'s^-1'), n=7.22226, Ea=(73.9821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 103.905, dn = +|- 0.616142, dEa = +|- 3.17715 kJ/mol"""), + kinetics = Arrhenius(A=(1.68509e-11,'s^-1'), n=6.88807, Ea=(73.4794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 117.433, dn = +|- 0.632383, dEa = +|- 3.26089 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -183,15 +149,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 12, + index = 10, label = "C2H5N3O <=> C2H5N3O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.70268e-12,'s^-1'), n=7.27027, Ea=(68.0463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 100.019, dn = +|- 0.611086, dEa = +|- 3.15108 kJ/mol"""), + kinetics = Arrhenius(A=(1.95577e-10,'s^-1'), n=6.41822, Ea=(70.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 97.9173, dn = +|- 0.608267, dEa = +|- 3.13654 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -200,32 +166,32 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 13, + index = 11, label = "C2H3NO2 <=> C2H3NO2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.18181e-12,'s^-1'), n=7.01339, Ea=(72.1949,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 88.831, dn = +|- 0.595345, dEa = +|- 3.06991 kJ/mol"""), + kinetics = Arrhenius(A=(6.36022e-11,'s^-1'), n=6.62861, Ea=(72.851,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 88.4737, dn = +|- 0.59481, dEa = +|- 3.06715 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ -Original entry: p005032 <=> r005032 +Original entry: p005032 <=> p001958 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 14, - label = "C2H4N2O2-9 <=> C2H4N2O2-10", + index = 12, + label = "C2H4N2O2-5 <=> C2H4N2O2-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24517e-15,'s^-1'), n=8.2595, Ea=(75.0964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 203.941, dn = +|- 0.705623, dEa = +|- 3.63856 kJ/mol"""), + kinetics = Arrhenius(A=(1.30511e-12,'s^-1'), n=7.26372, Ea=(77.7584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 210.811, dn = +|- 0.710019, dEa = +|- 3.66123 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -234,15 +200,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 15, + index = 13, label = "C2H4N2O <=> C2H4N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.13103e-12,'s^-1'), n=7.21352, Ea=(75.026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 104.624, dn = +|- 0.617057, dEa = +|- 3.18187 kJ/mol"""), + kinetics = Arrhenius(A=(3.10725e-11,'s^-1'), n=6.76455, Ea=(75.3833,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 107.635, dn = +|- 0.620823, dEa = +|- 3.20129 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -251,15 +217,15 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) entry( - index = 16, + index = 14, label = "CH4N2O <=> CH4N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.67535e-10,'s^-1'), n=6.6431, Ea=(72.3053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 68.373, dn = +|- 0.560612, dEa = +|- 2.89081 kJ/mol"""), + kinetics = Arrhenius(A=(3.08033e-09,'s^-1'), n=6.26751, Ea=(72.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 71.0635, dn = +|- 0.565734, dEa = +|- 2.91722 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = @@ -268,7 +234,7 @@ Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 -Systematic conformer search was done with ACS +All species include systematic conformer search and 1D rotor scans """, ) diff --git a/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py index 64aa5aa44f..51c0a0c6db 100644 --- a/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py +++ b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py @@ -9,7 +9,7 @@ Refining elementary reactions with a highly accurate quantum method. Sci. data. (In preparation) -This published work reports nearly 12,000 reactions, with about 1,500 reactions matching RMG templates. +This published work reports nearly 12,000 reactions, with over 1,000 reactions matching RMG templates. The species included in this file represent a subset of the species participating in these RMG reactions. All species were calculated with multiplicity 1 and charge 0 using CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP i.e. Optimization and frequency calculations were done at wB97X-D3/def2-TZVP with QChem. @@ -32,21 +32,15 @@ n_rotors_to_couple: 2 vdw_collision_threshold: 0.3 -The frequency scaling factor at ωB97X-D3/def2-TZVP was calculated as 0.984 using the method from Alecu et al. (https://pubs.acs.org/doi/abs/10.1021/ct100326h) -It was added to RMG-database in PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459/commits/e2e93fb51dad93fa9d8271209cfbb50641a84c58 +1D Hindered Rotors were calculated for steps of 10 degrees up to the full 360 degree cycle, with geometry optimization on each step. +The frequency scaling factor at ωB97X-D3/def2-TZVP was calculated as 0.984 using the method from Alecu et al. (https://pubs.acs.org/doi/abs/10.1021/ct100326h) All values include atom energy corrections, which were fit to the single point energies of experimental geometries for 16 small molecules (no geometry optimization was performed). -The ωB97X-D3/def2-TZVP AEC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 -The CCSD(T)-F12a/cc-pVDZ-F12 AEC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 - All values also include bond additivity corrections. BACs were fit using about 400 species from our reference set using the procedure from Petersson et al. 1998 (http://aip.scitation.org/doi/10.1063/1.477794) -The ωB97X-D3/def2-TZVP BAC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 -The CCSD(T)-F12a/cc-pVDZ-F12 BAC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 Disclaimer: The number of significant figures displayed does not reflect the accuracy of the thermochemistry values. -As described in RMG-database PR #508, after fitting the Petersson BACs, the enthalpy values at the coupled cluster level have an MAE (RMSE) of 0.517 (0.826) kcal/mol relative to our reference set. -As described in the publication from Spiekermann et al., the enthalpy values have an MAE (RMSE) of 0.995 (1.246) kcal/mol relative to an external test set from Pedley: Pedley, J. Thermochemical data and structures of organic compounds, vol. 1 (CRC Press, 1994). +After fitting the Petersson BACs, the enthalpy values at the coupled cluster level have an MAE (RMSE) of 0.52 (0.83) kcal/mol relative to our reference set. These values are similar to those from other published works: - Bischoff, F. A., Wolfsegger, S., Tew, D. P. & Klopper, W. Assessment of basis sets for f12 explicitly-correlated molecular electronic-structure methodfs. Mol. Phys. 107, 963–975 (2009). - Knizia, G., Adler, T. B. & Werner, H.-J. Simplified ccsd (t)-f12 methods: Theory and benchmarks. The J. chemical physics 130, 054104 (2009). @@ -56,30 +50,30 @@ """ entry( index = 0, - label = "p001084", + label = "p001085", molecule = """ -1 O u0 p2 c0 {5,S} {10,S} +1 O u0 p2 c0 {5,S} {9,S} 2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {5,D} {6,S} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,D} {10,S} 5 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {2,D} {3,S} {8,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.90453,0.0068491,0.000125755,-2.92973e-07,2.12971e-10,-45444.2,10.0669], Tmin=(10,'K'), Tmax=(433.425,'K')), - NASAPolynomial(coeffs=[2.09778,0.0367646,-2.36023e-05,7.24527e-09,-8.51275e-13,-45412,15.8381], Tmin=(433.425,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.74528,0.0199317,4.9871e-05,-1.20506e-07,8.0885e-11,-40053.6,10.9897], Tmin=(10,'K'), Tmax=(391.235,'K')), + NASAPolynomial(coeffs=[1.83109,0.0395023,-2.51626e-05,7.35157e-09,-8.1563e-13,-39903.8,18.4281], Tmin=(391.235,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-377.851,'kJ/mol'), + E0 = (-333.065,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -90,30 +84,30 @@ entry( index = 1, - label = "r001084", + label = "p001088", molecule = """ -1 O u0 p2 c0 {5,D} +1 O u0 p2 c0 {5,S} {6,S} 2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} -5 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {10,S} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,D} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {9,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.88423,0.00825528,0.000133399,-3.31802e-07,2.52823e-10,-51045.1,10.3937], Tmin=(10,'K'), Tmax=(428.701,'K')), - NASAPolynomial(coeffs=[2.89294,0.0351772,-2.26349e-05,7.00331e-09,-8.2982e-13,-51122.5,12.4424], Tmin=(428.701,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.72242,0.0294883,1.41007e-06,-2.49661e-08,1.24941e-11,-36583,10.6782], Tmin=(10,'K'), Tmax=(876.419,'K')), + NASAPolynomial(coeffs=[6.76815,0.0278153,-1.66549e-05,4.69481e-09,-5.07772e-13,-37586.5,-6.29309], Tmin=(876.419,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-424.419,'kJ/mol'), + E0 = (-304.168,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -124,30 +118,30 @@ entry( index = 2, - label = "p001085", + label = "p001089", molecule = """ -1 O u0 p2 c0 {5,S} {10,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,D} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {3,S} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {8,S} {9,S} +4 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.89676,0.0069668,0.00013048,-3.0221e-07,2.14699e-10,-42491.9,10.4941], Tmin=(10,'K'), Tmax=(458.393,'K')), - NASAPolynomial(coeffs=[2.64332,0.0359324,-2.32967e-05,7.23252e-09,-8.575e-13,-42566.4,13.4975], Tmin=(458.393,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.73273,0.0255802,2.61114e-05,-6.5876e-08,3.38022e-11,-42219.2,9.69998], Tmin=(10,'K'), Tmax=(735.919,'K')), + NASAPolynomial(coeffs=[5.35014,0.0327411,-2.09989e-05,6.25594e-09,-7.07968e-13,-42889.3,-0.541993], Tmin=(735.919,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-353.313,'kJ/mol'), + E0 = (-351.052,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -158,30 +152,28 @@ entry( index = 3, - label = "p001086", + label = "p001235", molecule = """ -1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {6,D} {10,S} -5 C u0 p0 c0 {1,S} {2,D} {3,S} -6 C u0 p0 c0 {1,S} {4,D} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {5,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.66393,0.0292743,-2.15322e-06,-2.1046e-08,1.21524e-11,-42414,10.6522], Tmin=(10,'K'), Tmax=(757.562,'K')), - NASAPolynomial(coeffs=[4.9002,0.0298984,-1.75495e-05,4.96452e-09,-5.43608e-13,-42806.5,3.67671], Tmin=(757.562,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.90417,0.00687764,9.87203e-05,-2.47877e-07,1.88703e-10,58261.1,9.18629], Tmin=(10,'K'), Tmax=(433.032,'K')), + NASAPolynomial(coeffs=[3.31187,0.026356,-1.7272e-05,5.39569e-09,-6.42742e-13,58181,10.0317], Tmin=(433.032,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-352.685,'kJ/mol'), + E0 = (484.404,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -192,30 +184,28 @@ entry( index = 4, - label = "p001088", + label = "p001958", molecule = """ -1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {5,D} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {1,S} {2,D} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.82631,0.0162512,0.000125687,-4.39385e-07,4.659e-10,-38718.2,11.4505], Tmin=(10,'K'), Tmax=(302.995,'K')), - NASAPolynomial(coeffs=[3.20335,0.0354034,-2.32286e-05,7.3043e-09,-8.77305e-13,-38730.7,12.8843], Tmin=(302.995,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.66855,0.0286017,-5.31907e-05,8.57569e-08,-5.31814e-11,-40063.3,8.52118], Tmin=(10,'K'), Tmax=(555.319,'K')), + NASAPolynomial(coeffs=[2.60947,0.0252908,-1.4698e-05,4.07179e-09,-4.37269e-13,-39777,14.5264], Tmin=(555.319,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-321.895,'kJ/mol'), + E0 = (-333.124,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -226,30 +216,27 @@ entry( index = 5, - label = "p001089", + label = "p002774", molecule = """ -1 O u0 p2 c0 {6,S} {10,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {2,D} {3,S} {4,S} -6 C u0 p0 c0 {1,S} {4,D} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.85067,0.0143143,0.000141804,-5.0958e-07,5.7187e-10,-44659.9,10.5534], Tmin=(10,'K'), Tmax=(279.306,'K')), - NASAPolynomial(coeffs=[3.04532,0.0354442,-2.32093e-05,7.29584e-09,-8.76641e-13,-44652.3,12.7415], Tmin=(279.306,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.896,0.0161115,2.88027e-06,-1.34886e-08,5.73028e-12,32730.1,9.54122], Tmin=(10,'K'), Tmax=(998.201,'K')), + NASAPolynomial(coeffs=[5.95965,0.0158419,-8.7362e-06,2.29845e-09,-2.34419e-13,31919.6,-2.40737], Tmin=(998.201,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-371.297,'kJ/mol'), + E0 = (272.157,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -260,28 +247,28 @@ entry( index = 6, - label = "p001235", + label = "p003183", molecule = """ -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 N u0 p1 c0 {1,S} {4,D} -3 N u0 p1 c0 {5,D} {8,S} -4 C u0 p0 c0 {1,S} {2,D} {7,S} -5 C u0 p0 c0 {1,S} {3,D} {6,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.9412,0.00367745,8.97937e-05,-1.83545e-07,1.16062e-10,55343.3,9.94177], Tmin=(10,'K'), Tmax=(504.787,'K')), - NASAPolynomial(coeffs=[2.34563,0.028174,-1.82207e-05,5.62546e-09,-6.6405e-13,55353.3,15.0529], Tmin=(504.787,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.92139,0.00449384,9.2293e-05,-1.75513e-07,9.92664e-11,10875.7,8.99332], Tmin=(10,'K'), Tmax=(589.697,'K')), + NASAPolynomial(coeffs=[2.76273,0.0309312,-2.22119e-05,7.36225e-09,-9.1209e-13,10689.4,11.2324], Tmin=(589.697,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (460.132,'kJ/mol'), + E0 = (90.3914,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -292,28 +279,32 @@ entry( index = 7, - label = "r001235", + label = "p003454", molecule = """ -1 N u0 p1 c0 {4,S} {5,S} {6,S} -2 N u0 p1 c0 {3,S} {4,D} -3 N u0 p1 c0 {2,S} {5,D} -4 C u0 p0 c0 {1,S} {2,D} {7,S} -5 C u0 p0 c0 {1,S} {3,D} {8,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {6,S} {11,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.19196,-0.0148682,0.000135852,-2.02053e-07,9.69878e-11,22059.2,7.94616], Tmin=(10,'K'), Tmax=(665.053,'K')), - NASAPolynomial(coeffs=[0.275364,0.0315389,-2.03558e-05,6.19759e-09,-7.1627e-13,22074.8,21.4447], Tmin=(665.053,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.93071,0.00400401,0.000134186,-2.37377e-07,1.30188e-10,-2213.4,11.1003], Tmin=(10,'K'), Tmax=(559.016,'K')), + NASAPolynomial(coeffs=[-1.05604,0.0537607,-3.70905e-05,1.19213e-08,-1.44314e-12,-1875.78,30.2914], Tmin=(559.016,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (183.426,'kJ/mol'), + E0 = (-18.4335,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -324,30 +315,29 @@ entry( index = 8, - label = "p001691", + label = "p004142", molecule = """ -1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {5,S} {8,S} -3 N u0 p1 c0 {5,D} {9,S} -4 N u0 p1 c0 {6,D} {10,S} -5 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {5,D} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.90256,0.00616103,0.000124812,-2.67251e-07,1.74325e-10,-32914,10.7644], Tmin=(10,'K'), Tmax=(502.975,'K')), - NASAPolynomial(coeffs=[2.59734,0.0362399,-2.36378e-05,7.37722e-09,-8.78888e-13,-33031.9,13.6874], Tmin=(502.975,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.91383,0.00502838,0.000100635,-1.96294e-07,1.14637e-10,58617,9.64666], Tmin=(10,'K'), Tmax=(571.872,'K')), + NASAPolynomial(coeffs=[2.962,0.031621,-2.14053e-05,6.93266e-09,-8.53688e-13,58399.8,10.8567], Tmin=(571.872,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-273.69,'kJ/mol'), + E0 = (487.333,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -358,28 +348,31 @@ entry( index = 9, - label = "r001958", + label = "p004749", molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {4,D} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {6,S} -5 C u0 p0 c0 {1,S} {2,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,D} {11,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.92559,0.0149988,1.20319e-05,-2.22577e-08,8.39575e-12,-34102,9.23015], Tmin=(10,'K'), Tmax=(1007.89,'K')), - NASAPolynomial(coeffs=[5.16881,0.0201742,-1.07157e-05,2.74036e-09,-2.73287e-13,-34866.1,0.67534], Tmin=(1007.89,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.85255,0.0124039,0.000146465,-4.60037e-07,4.79632e-10,-13024.5,10.9216], Tmin=(10,'K'), Tmax=(242.729,'K')), + NASAPolynomial(coeffs=[2.18536,0.0398779,-2.33156e-05,6.27326e-09,-6.44719e-13,-12943.6,16.6044], Tmin=(242.729,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-283.507,'kJ/mol'), + E0 = (-108.299,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -390,28 +383,28 @@ entry( index = 10, - label = "p001958", + label = "p005032", molecule = """ -1 O u0 p2 c0 {4,D} +1 O u0 p2 c0 {4,S} {8,S} 2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {4,S} {5,S} {6,S} -4 C u0 p0 c0 {1,D} {3,S} {7,S} -5 C u0 p0 c0 {2,D} {3,S} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.83419,0.0137275,2.22867e-05,-4.30261e-08,2.07116e-11,-42139.6,8.49502], Tmin=(10,'K'), Tmax=(688.898,'K')), - NASAPolynomial(coeffs=[2.66155,0.0257622,-1.52963e-05,4.35569e-09,-4.79311e-13,-42102,12.8153], Tmin=(688.898,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.8329,0.013903,2.66783e-05,-4.93548e-08,2.27189e-11,-33074.4,10.1698], Tmin=(10,'K'), Tmax=(750.443,'K')), + NASAPolynomial(coeffs=[3.02057,0.0269852,-1.69647e-05,4.95729e-09,-5.51773e-13,-33198.9,12.2136], Tmin=(750.443,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-350.389,'kJ/mol'), + E0 = (-275.014,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -422,27 +415,30 @@ entry( index = 11, - label = "r002774", + label = "p005432", molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 N u0 p1 c0 {3,S} {4,D} -3 N u0 p1 c0 {2,S} {5,D} -4 C u0 p0 c0 {1,S} {2,D} {6,S} -5 C u0 p0 c0 {1,S} {3,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {4,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.18171,-0.0135628,0.000115446,-1.65192e-07,7.60827e-11,4321.24,7.92826], Tmin=(10,'K'), Tmax=(694.897,'K')), - NASAPolynomial(coeffs=[0.550232,0.0278611,-1.82656e-05,5.58285e-09,-6.44488e-13,4330.5,20.5614], Tmin=(694.897,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.86365,0.00994296,0.000147869,-3.79219e-07,2.95985e-10,-41907,9.78703], Tmin=(10,'K'), Tmax=(417.404,'K')), + NASAPolynomial(coeffs=[2.70624,0.039861,-2.73019e-05,8.61777e-09,-1.02703e-12,-41974.4,12.395], Tmin=(417.404,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (35.9504,'kJ/mol'), + E0 = (-348.437,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -453,27 +449,29 @@ entry( index = 12, - label = "p002774", + label = "p005588", molecule = """ -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 C u0 p0 c0 {1,D} {2,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,S} {8,S} +2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.87984,0.0117384,2.85566e-05,-5.71836e-08,2.93799e-11,29991.5,9.75096], Tmin=(10,'K'), Tmax=(680.825,'K')), - NASAPolynomial(coeffs=[3.8194,0.0214159,-1.33042e-05,3.91873e-09,-4.42129e-13,29783.7,8.43258], Tmin=(680.825,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.94254,0.00372339,0.00010797,-2.24256e-07,1.465e-10,-7163.48,10.2253], Tmin=(10,'K'), Tmax=(470.028,'K')), + NASAPolynomial(coeffs=[1.49205,0.0346629,-2.29529e-05,7.091e-09,-8.30501e-13,-7044.53,19.0124], Tmin=(470.028,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (249.351,'kJ/mol'), + E0 = (-59.5727,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -484,28 +482,28 @@ entry( index = 13, - label = "r003183", + label = "p005763", molecule = """ -1 O u0 p2 c0 {3,D} -2 N u0 p1 c0 {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.87783,0.00807989,0.000106218,-2.66769e-07,1.94606e-10,2643.25,9.21739], Tmin=(10,'K'), Tmax=(480.43,'K')), - NASAPolynomial(coeffs=[4.97716,0.0228572,-1.46347e-05,4.60813e-09,-5.60578e-13,2261.45,1.84547], Tmin=(480.43,'K'), Tmax=(3000,'K')), - ], - Tmin = (10,'K'), +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90764,0.00573914,9.62134e-05,-2.1046e-07,1.36691e-10,32479.2,9.82126], Tmin=(10,'K'), Tmax=(523.227,'K')), + NASAPolynomial(coeffs=[3.86584,0.0256532,-1.70506e-05,5.42837e-09,-6.5961e-13,32215.4,7.43276], Tmin=(523.227,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (21.9533,'kJ/mol'), + E0 = (270.018,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -516,28 +514,28 @@ entry( index = 14, - label = "p003183", + label = "p005826", molecule = """ -1 O u0 p2 c0 {3,S} {7,S} -2 N u0 p1 c0 {3,D} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.91038,0.00533575,9.19269e-05,-1.89724e-07,1.1583e-10,8195.7,9.02564], Tmin=(10,'K'), Tmax=(558.847,'K')), - NASAPolynomial(coeffs=[3.92299,0.0256042,-1.71204e-05,5.54909e-09,-6.87347e-13,7876.38,6.1278], Tmin=(558.847,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.94959,0.00376692,9.10792e-05,-2.08913e-07,1.5705e-10,-22676.2,8.53103], Tmin=(10,'K'), Tmax=(339.914,'K')), + NASAPolynomial(coeffs=[1.8449,0.028535,-1.82232e-05,5.46623e-09,-6.267e-13,-22533.2,16.4138], Tmin=(339.914,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (68.1082,'kJ/mol'), + E0 = (-188.542,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -548,32 +546,30 @@ entry( index = 15, - label = "p003454", + label = "p007269", molecule = """ -1 O u0 p2 c0 {6,S} {11,S} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,D} -7 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {6,D} {10,S} +3 N u0 p1 c0 {7,T} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {7,S} +7 C u0 p0 c0 {3,T} {6,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.92982,0.00414922,0.00013109,-2.39364e-07,1.36465e-10,-5592.01,11.2179], Tmin=(10,'K'), Tmax=(541.878,'K')), - NASAPolynomial(coeffs=[-0.123429,0.0484905,-3.15733e-05,9.87276e-09,-1.18128e-12,-5364.46,26.3353], Tmin=(541.878,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.81129,0.0125028,0.000153033,-3.89114e-07,2.84008e-10,76163.2,11.8603], Tmin=(10,'K'), Tmax=(482.416,'K')), + NASAPolynomial(coeffs=[5.57357,0.0335342,-2.31887e-05,7.56972e-09,-9.33021e-13,75578.4,0.34418], Tmin=(482.416,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-46.5227,'kJ/mol'), + E0 = (633.219,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (282.692,'J/(mol*K)'), + CpInf = (228.648,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -584,32 +580,31 @@ entry( index = 16, - label = "r003454", + label = "p011506", molecule = """ -1 O u0 p2 c0 {6,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 C u0 p0 c0 {1,D} {2,S} {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {6,D} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {2,S} {7,D} {9,S} +6 C u0 p0 c0 {3,D} {4,S} {10,S} +7 C u0 p0 c0 {3,S} {5,D} {11,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.91708,0.00519553,0.000141656,-2.84791e-07,1.79102e-10,-13149.5,11.6965], Tmin=(10,'K'), Tmax=(498.878,'K')), - NASAPolynomial(coeffs=[0.943721,0.0454404,-2.86746e-05,8.74058e-09,-1.02535e-12,-13057,21.9276], Tmin=(498.878,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.07209,-0.00749772,0.000179243,-3.16872e-07,1.77511e-10,-1165.4,10.5595], Tmin=(10,'K'), Tmax=(572.918,'K')), + NASAPolynomial(coeffs=[0.511141,0.0447271,-2.91313e-05,8.9634e-09,-1.04859e-12,-1206.45,21.8363], Tmin=(572.918,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-109.355,'kJ/mol'), + E0 = (-9.71276,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (282.692,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -620,29 +615,30 @@ entry( index = 17, - label = "p004142", + label = "r001085", molecule = """ -1 N u0 p1 c0 {3,S} {4,S} {5,S} -2 N u0 p1 c0 {5,D} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {7,S} -5 C u0 p0 c0 {1,S} {2,D} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.92814,0.00424912,9.85243e-05,-1.8956e-07,1.11209e-10,55412.4,9.7156], Tmin=(10,'K'), Tmax=(554.554,'K')), - NASAPolynomial(coeffs=[2.23392,0.0325191,-2.13545e-05,6.74321e-09,-8.14556e-13,55353.5,14.6652], Tmin=(554.554,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.88928,0.0103767,0.000212721,-8.26685e-07,1.02496e-09,-48518.4,9.69993], Tmin=(10,'K'), Tmax=(257.92,'K')), + NASAPolynomial(coeffs=[3.20526,0.0359325,-2.28358e-05,6.87388e-09,-7.95667e-13,-48532.8,11.1092], Tmin=(257.92,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (460.696,'kJ/mol'), + E0 = (-403.385,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -653,29 +649,28 @@ entry( index = 18, - label = "r004142", + label = "r001235", molecule = """ -1 N u0 p1 c0 {3,S} {5,S} {6,S} -2 N u0 p1 c0 {4,S} {5,D} -3 C u0 p0 c0 {1,S} {4,D} {7,S} -4 C u0 p0 c0 {2,S} {3,D} {8,S} -5 C u0 p0 c0 {1,S} {2,D} {9,S} +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.21464,-0.0168371,0.000155578,-2.33813e-07,1.13789e-10,11267.3,8.67808], Tmin=(10,'K'), Tmax=(653.143,'K')), - NASAPolynomial(coeffs=[-0.293321,0.0357942,-2.27634e-05,6.87882e-09,-7.92183e-13,11322.5,24.4202], Tmin=(653.143,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.19196,-0.0148682,0.000135852,-2.02053e-07,9.6988e-11,24989.6,7.94616], Tmin=(10,'K'), Tmax=(665.052,'K')), + NASAPolynomial(coeffs=[0.275355,0.0315389,-2.03558e-05,6.1976e-09,-7.16272e-13,25005.3,21.4448], Tmin=(665.052,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (93.6961,'kJ/mol'), + E0 = (207.791,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -686,27 +681,28 @@ entry( index = 19, - label = "r004202", + label = "r001958", molecule = """ -1 O u0 p2 c0 {3,S} {4,S} -2 N u0 p1 c0 {4,D} {5,S} -3 N u0 p1 c0 {1,S} {5,D} -4 C u0 p0 c0 {1,S} {2,D} {6,S} -5 C u0 p0 c0 {2,S} {3,D} {7,S} +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.18045,-0.0133194,0.000112508,-1.58903e-07,7.22193e-11,7844.5,8.62328], Tmin=(10,'K'), Tmax=(703.312,'K')), - NASAPolynomial(coeffs=[0.444753,0.0279626,-1.82684e-05,5.56371e-09,-6.40191e-13,7874.44,21.8082], Tmin=(703.312,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.93348,0.00416331,9.65262e-05,-1.99086e-07,1.25771e-10,-32358.3,9.91543], Tmin=(10,'K'), Tmax=(506.733,'K')), + NASAPolynomial(coeffs=[2.18116,0.031008,-2.14561e-05,6.80901e-09,-8.1008e-13,-32347.7,15.5298], Tmin=(506.733,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (65.2464,'kJ/mol'), + E0 = (-269.062,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -717,31 +713,27 @@ entry( index = 20, - label = "p004749", + label = "r002774", molecule = """ -1 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 N u0 p1 c0 {5,D} {10,S} -4 N u0 p1 c0 {6,D} {11,S} -5 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {4,S} {5,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.89437,0.00667872,0.000136356,-2.91615e-07,1.90382e-10,-15654.2,10.5049], Tmin=(10,'K'), Tmax=(502.61,'K')), - NASAPolynomial(coeffs=[2.50709,0.0392486,-2.50987e-05,7.7663e-09,-9.23056e-13,-15786.7,13.5381], Tmin=(502.61,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.18172,-0.0135629,0.000115447,-1.65195e-07,7.60845e-11,6657.02,7.92825], Tmin=(10,'K'), Tmax=(694.888,'K')), + NASAPolynomial(coeffs=[0.550055,0.0278615,-1.8266e-05,5.58302e-09,-6.44511e-13,6666.33,20.5623], Tmin=(694.888,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-130.186,'kJ/mol'), + E0 = (55.3711,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (257.749,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -752,31 +744,28 @@ entry( index = 21, - label = "r004749", + label = "r003183", molecule = """ -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 N u0 p1 c0 {5,S} {9,S} {10,S} -4 N u0 p1 c0 {6,D} {11,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.88963,0.0071797,0.000140299,-3.13164e-07,2.13624e-10,-24203.6,10.4972], Tmin=(10,'K'), Tmax=(481.856,'K')), - NASAPolynomial(coeffs=[2.70714,0.0385412,-2.4398e-05,7.49517e-09,-8.86622e-13,-24339.8,12.7432], Tmin=(481.856,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.84781,0.0102147,0.000114565,-3.08304e-07,2.3458e-10,5414.55,8.43127], Tmin=(10,'K'), Tmax=(472.718,'K')), + NASAPolynomial(coeffs=[6.0474,0.0210911,-1.3519e-05,4.29341e-09,-5.29079e-13,4877.11,-4.01742], Tmin=(472.718,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-201.264,'kJ/mol'), + E0 = (44.9935,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (257.749,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -787,28 +776,32 @@ entry( index = 22, - label = "p005032", + label = "r003454", molecule = """ -1 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {6,S} -5 C u0 p0 c0 {2,D} {3,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.85265,0.0142526,1.9194e-05,-3.6021e-08,1.58841e-11,-35075.3,9.93557], Tmin=(10,'K'), Tmax=(801.355,'K')), - NASAPolynomial(coeffs=[3.49583,0.0239762,-1.38743e-05,3.85765e-09,-4.15466e-13,-35273.1,9.9868], Tmin=(801.355,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.81214,0.019999,4.45235e-05,-7.70682e-08,3.44587e-11,-9708.75,10.6531], Tmin=(10,'K'), Tmax=(771.048,'K')), + NASAPolynomial(coeffs=[2.75441,0.0402387,-2.35502e-05,6.60407e-09,-7.16305e-13,-9984.16,12.6374], Tmin=(771.048,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-291.638,'kJ/mol'), + E0 = (-80.7251,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -819,30 +812,29 @@ entry( index = 23, - label = "p005432", + label = "r004142", molecule = """ -1 O u0 p2 c0 {6,S} {9,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {6,D} {10,S} -5 C u0 p0 c0 {2,D} {3,S} {6,S} -6 C u0 p0 c0 {1,S} {4,D} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.86738,0.00842115,0.000132184,-3.01176e-07,2.03049e-10,-44204.8,10.5243], Tmin=(10,'K'), Tmax=(507.624,'K')), - NASAPolynomial(coeffs=[4.18501,0.0332134,-2.17311e-05,6.88788e-09,-8.36332e-13,-44588.7,5.74335], Tmin=(507.624,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.21464,-0.0168371,0.000155578,-2.33813e-07,1.13789e-10,14473.2,8.67808], Tmin=(10,'K'), Tmax=(653.143,'K')), + NASAPolynomial(coeffs=[-0.29332,0.0357942,-2.27634e-05,6.87882e-09,-7.92183e-13,14528.3,24.4202], Tmin=(653.143,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-367.576,'kJ/mol'), + E0 = (120.351,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -853,30 +845,27 @@ entry( index = 24, - label = "r005432", + label = "r004202", molecule = """ -1 O u0 p2 c0 {5,D} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 N u0 p1 c0 {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,D} {3,S} {6,S} -6 C u0 p0 c0 {2,D} {4,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {5,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.85473,0.00947281,0.00013695,-3.28904e-07,2.32268e-10,-51635.8,9.66211], Tmin=(10,'K'), Tmax=(489.046,'K')), - NASAPolynomial(coeffs=[4.61323,0.0320794,-2.07566e-05,6.54296e-09,-7.9293e-13,-52054.5,3.0229], Tmin=(489.046,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.18044,-0.0133193,0.000112507,-1.58902e-07,7.22187e-11,9260.36,8.62329], Tmin=(10,'K'), Tmax=(703.315,'K')), + NASAPolynomial(coeffs=[0.444821,0.0279624,-1.82683e-05,5.56364e-09,-6.40182e-13,9290.28,21.8079], Tmin=(703.315,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-429.357,'kJ/mol'), + E0 = (77.0185,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -887,29 +876,31 @@ entry( index = 25, - label = "r005588", + label = "r004749", molecule = """ -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {4,D} {9,S} -4 C u0 p0 c0 {2,S} {3,D} {7,S} -5 C u0 p0 c0 {1,D} {2,S} {8,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.86718,0.0122449,3.89079e-05,-6.79101e-08,3.26697e-11,-16154.8,9.29021], Tmin=(10,'K'), Tmax=(683.636,'K')), - NASAPolynomial(coeffs=[2.36025,0.0294686,-1.73287e-05,4.91801e-09,-5.40737e-13,-16145.2,14.5503], Tmin=(683.636,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.87779,0.0117495,0.000176459,-6.10491e-07,7.05557e-10,-21489.2,9.96896], Tmin=(10,'K'), Tmax=(218.929,'K')), + NASAPolynomial(coeffs=[2.25484,0.0414026,-2.67143e-05,8.20996e-09,-9.66753e-13,-21418.2,15.3334], Tmin=(218.929,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-134.333,'kJ/mol'), + E0 = (-178.644,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -920,29 +911,30 @@ entry( index = 26, - label = "p005588", + label = "r005432", molecule = """ -1 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {4,S} {5,D} -3 N u0 p1 c0 {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 C u0 p0 c0 {1,S} {2,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.89148,0.00928569,5.89762e-05,-1.09647e-07,6.0365e-11,-9375.62,9.94308], Tmin=(10,'K'), Tmax=(573.894,'K')), - NASAPolynomial(coeffs=[1.97725,0.0308188,-1.87146e-05,5.47283e-09,-6.17596e-13,-9290.8,16.9399], Tmin=(573.894,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.79706,0.013989,0.00016029,-4.45182e-07,3.51927e-10,-49253.4,8.13997], Tmin=(10,'K'), Tmax=(452.195,'K')), + NASAPolynomial(coeffs=[6.32438,0.0298284,-1.89509e-05,5.86282e-09,-7.06145e-13,-49872.5,-6.36501], Tmin=(452.195,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-77.9714,'kJ/mol'), + E0 = (-409.539,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -953,29 +945,29 @@ entry( index = 27, - label = "p005593", + label = "r005588", molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 N u0 p1 c0 {4,D} {8,S} -3 N u0 p1 c0 {5,D} {9,S} -4 C u0 p0 c0 {1,S} {2,D} {6,S} -5 C u0 p0 c0 {1,S} {3,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.9237,0.0155513,1.84862e-05,-3.04153e-08,1.14421e-11,-6556.28,9.49339], Tmin=(10,'K'), Tmax=(977.812,'K')), - NASAPolynomial(coeffs=[4.65854,0.0243097,-1.29968e-05,3.35413e-09,-3.37727e-13,-7262.4,3.08884], Tmin=(977.812,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.7722,0.0165499,2.0681e-05,-4.14136e-08,2.04212e-11,-13864.7,9.9967], Tmin=(10,'K'), Tmax=(551.161,'K')), + NASAPolynomial(coeffs=[1.84299,0.0305509,-1.74231e-05,4.67605e-09,-4.84479e-13,-13652.1,18.1547], Tmin=(551.161,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-54.4747,'kJ/mol'), + E0 = (-115.324,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1000,12 +992,12 @@ """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.20556,-0.0156206,0.000135691,-1.97337e-07,9.27042e-11,-6008.9,8.66008], Tmin=(10,'K'), Tmax=(678.476,'K')), - NASAPolynomial(coeffs=[0.00143082,0.0321485,-2.07317e-05,6.29117e-09,-7.24355e-13,-5967.41,23.4134], Tmin=(678.476,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[4.20556,-0.0156206,0.000135691,-1.97337e-07,9.27042e-11,-3397.72,8.66008], Tmin=(10,'K'), Tmax=(678.475,'K')), + NASAPolynomial(coeffs=[0.00143003,0.0321485,-2.07317e-05,6.29117e-09,-7.24355e-13,-3356.23,23.4134], Tmin=(678.475,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-49.9403,'kJ/mol'), + E0 = (-28.2297,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), CpInf = (182.918,'J/(mol*K)'), ), @@ -1018,92 +1010,28 @@ entry( index = 29, - label = "p005763", - molecule = -""" -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {2,S} {3,D} {7,S} -5 C u0 p0 c0 {1,D} {2,S} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.92614,0.00459907,9.36823e-05,-1.96966e-07,1.25816e-10,29470.8,9.9431], Tmin=(10,'K'), Tmax=(515.053,'K')), - NASAPolynomial(coeffs=[2.94794,0.0275793,-1.80449e-05,5.63866e-09,-6.73193e-13,29367.5,12.0325], Tmin=(515.053,'K'), Tmax=(3000,'K')), - ], - Tmin = (10,'K'), - Tmax = (3000,'K'), - E0 = (245.011,'kJ/mol'), - Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), - ), - shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", - longDesc = -""" -Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. -""", -) - -entry( - index = 30, - label = "p005826", - molecule = -""" -1 O u0 p2 c0 {4,S} {8,S} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {4,D} {7,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.94131,0.00334279,7.65673e-05,-1.40641e-07,7.83088e-11,-24364.4,8.41878], Tmin=(10,'K'), Tmax=(589.47,'K')), - NASAPolynomial(coeffs=[2.60078,0.0263478,-1.73647e-05,5.61951e-09,-6.97619e-13,-24448.1,12.1279], Tmin=(589.47,'K'), Tmax=(3000,'K')), - ], - Tmin = (10,'K'), - Tmax = (3000,'K'), - E0 = (-202.604,'kJ/mol'), - Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), - ), - shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", - longDesc = -""" -Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. -""", -) - -entry( - index = 31, label = "r005826", molecule = """ 1 O u0 p2 c0 {4,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {4,S} {5,S} {6,S} 4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.93687,0.00367548,7.83773e-05,-1.49834e-07,8.6724e-11,-31705,7.74707], Tmin=(10,'K'), Tmax=(571.929,'K')), - NASAPolynomial(coeffs=[2.99134,0.0249769,-1.60134e-05,5.09724e-09,-6.27524e-13,-31837.1,9.6802], Tmin=(571.929,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.91818,0.00509993,8.79711e-05,-1.91958e-07,1.25285e-10,-29936.1,8.61375], Tmin=(10,'K'), Tmax=(519.461,'K')), + NASAPolynomial(coeffs=[3.87025,0.0230136,-1.44185e-05,4.46514e-09,-5.38442e-13,-30167.8,6.53517], Tmin=(519.461,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-263.637,'kJ/mol'), + E0 = (-248.928,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1113,7 +1041,7 @@ ) entry( - index = 32, + index = 30, label = "r007269", molecule = """ @@ -1130,12 +1058,12 @@ """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.92299,0.00445513,0.000113709,-2.09901e-07,1.18235e-10,27155,10.421], Tmin=(10,'K'), Tmax=(570.325,'K')), - NASAPolynomial(coeffs=[1.20078,0.0409092,-2.78311e-05,8.92399e-09,-1.08345e-12,27183.2,19.55], Tmin=(570.325,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.923,0.00445466,0.000113713,-2.09913e-07,1.18244e-10,31729.6,10.421], Tmin=(10,'K'), Tmax=(570.304,'K')), + NASAPolynomial(coeffs=[1.20052,0.04091,-2.78318e-05,8.92428e-09,-1.08349e-12,31757.8,19.5513], Tmin=(570.304,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (225.747,'kJ/mol'), + E0 = (263.782,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), CpInf = (232.805,'J/(mol*K)'), ), @@ -1147,76 +1075,7 @@ ) entry( - index = 33, - label = "p007269", - molecule = -""" -1 N u0 p1 c0 {4,S} {5,S} {6,S} -2 N u0 p1 c0 {6,D} {10,S} -3 N u0 p1 c0 {7,T} -4 C u0 p0 c0 {1,S} {5,D} {8,S} -5 C u0 p0 c0 {1,S} {4,D} {9,S} -6 C u0 p0 c0 {1,S} {2,D} {7,S} -7 C u0 p0 c0 {3,T} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.81607,0.0130338,0.000148737,-3.98101e-07,3.1032e-10,71581.9,11.9623], Tmin=(10,'K'), Tmax=(442.945,'K')), - NASAPolynomial(coeffs=[4.48889,0.0355277,-2.41865e-05,7.77793e-09,-9.46038e-13,71242,6.10048], Tmin=(442.945,'K'), Tmax=(3000,'K')), - ], - Tmin = (10,'K'), - Tmax = (3000,'K'), - E0 = (595.15,'kJ/mol'), - Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'J/(mol*K)'), - ), - shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", - longDesc = -""" -Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. -""", -) - -entry( - index = 34, - label = "p011506", - molecule = -""" -1 O u0 p2 c0 {4,D} -2 N u0 p1 c0 {4,S} {5,S} {8,S} -3 N u0 p1 c0 {6,D} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {6,S} -5 C u0 p0 c0 {2,S} {7,D} {9,S} -6 C u0 p0 c0 {3,D} {4,S} {10,S} -7 C u0 p0 c0 {3,S} {5,D} {11,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[4.07209,-0.0074976,0.000179242,-3.1687e-07,1.77508e-10,-5051.56,10.5595], Tmin=(10,'K'), Tmax=(572.922,'K')), - NASAPolynomial(coeffs=[0.511206,0.0447269,-2.91311e-05,8.96333e-09,-1.04858e-12,-5092.62,21.836], Tmin=(572.922,'K'), Tmax=(3000,'K')), - ], - Tmin = (10,'K'), - Tmax = (3000,'K'), - E0 = (-42.0241,'kJ/mol'), - Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (257.749,'J/(mol*K)'), - ), - shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", - longDesc = -""" -Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. -""", -) - -entry( - index = 35, + index = 31, label = "r011506", molecule = """ @@ -1234,12 +1093,12 @@ """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.93833,0.00353767,0.00012055,-2.1048e-07,1.14013e-10,7208.85,10.3105], Tmin=(10,'K'), Tmax=(565.219,'K')), - NASAPolynomial(coeffs=[-0.717119,0.0490743,-3.37099e-05,1.08778e-08,-1.32602e-12,7534,28.3352], Tmin=(565.219,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.9387,0.00352108,0.000120697,-2.10886e-07,1.14353e-10,10695.2,10.3098], Tmin=(10,'K'), Tmax=(564.202,'K')), + NASAPolynomial(coeffs=[-0.725958,0.0491002,-3.37353e-05,1.0888e-08,-1.32744e-12,11022.5,28.38], Tmin=(564.202,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (59.9102,'kJ/mol'), + E0 = (88.8977,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), CpInf = (257.749,'J/(mol*K)'), ),