diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index 9c033ec2f5..3a8138dc37 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -81,7 +81,21 @@ entry( index = 3, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->N", + group = +""" +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 R!H u0 {1,D} +4 *4 N u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N", group = """ 1 *2 C u0 {2,S} {3,D} @@ -94,8 +108,8 @@ ) entry( - index = 4, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R", + index = 5, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_Ext-1R!H-R", group = """ 1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} @@ -109,8 +123,8 @@ ) entry( - index = 5, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", + index = 6, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N", group = """ 1 *2 C u0 {2,S} {3,D} @@ -123,8 +137,8 @@ ) entry( - index = 6, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", + index = 7, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N", group = """ 1 *2 C u0 {2,S} {3,D} @@ -136,20 +150,6 @@ kinetics = None, ) -entry( - index = 7, - label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", - group = -""" -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 R!H u0 {1,D} -4 *4 N u0 r1 {2,S} -5 C ux r1 {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - entry( index = 8, label = "Root_Ext-2R!H-R_N-5R!H->C", @@ -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 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D} +5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {4,D} """, kinetics = None, ) @@ -302,7 +302,20 @@ entry( index = 19, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->N", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 N u0 r1 {2,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N", group = """ 1 *2 C u0 r1 {2,S} {3,D} @@ -314,8 +327,8 @@ ) entry( - index = 20, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", + index = 21, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-1R!H-R", group = """ 1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]} @@ -328,8 +341,8 @@ ) entry( - index = 21, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", + index = 22, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C", group = """ 1 *2 C u0 r1 {2,S} {3,D} @@ -342,28 +355,15 @@ ) entry( - index = 22, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", + index = 23, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C", group = """ 1 *2 C u0 r1 {2,S} {3,D} 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 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D} -""", - kinetics = None, -) - -entry( - index = 23, - label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", - group = -""" -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 N u0 r1 {2,S} +5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {4,D} """, kinetics = None, ) @@ -484,11 +484,11 @@ 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_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 + L4: Root_Ext-2R!H-R_5R!H->C_4R!H->N + L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N + L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_Ext-1R!H-R + L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N + L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N L3: Root_Ext-2R!H-R_N-5R!H->C L4: Root_Ext-2R!H-R_N-5R!H->C_3R!H->N L4: Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N @@ -500,11 +500,11 @@ L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C L4: Root_1R!H-inRing_2R!H->N_N-3R!H->N L3: Root_1R!H-inRing_N-2R!H->N - L4: Root_1R!H-inRing_N-2R!H->N_4R!H->C - L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R - L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C - L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C - L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->C + L4: Root_1R!H-inRing_N-2R!H->N_4R!H->N + L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N + L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-1R!H-R + L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C + L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C 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 diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py index 9a9112de6f..12cbbb880d 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py @@ -9,15 +9,15 @@ entry( index = 1, label = "Root", - 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"""), + kinetics = ArrheniusBM(A=(2.30791e+26,'s^-1'), n=-3.67984, w0=(664000,'J/mol'), E0=(247189,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4163866947181062, var=128.1927359939506, 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): 23.74425553407489"""), rank = 11, shortDesc = """BM rule fitted to 20 training reactions at node Root -Total Standard Deviation in ln(k): 23.74290382411667""", +Total Standard Deviation in ln(k): 23.74425553407489""", longDesc = """ BM rule fitted to 20 training reactions at node Root -Total Standard Deviation in ln(k): 23.74290382411667 +Total Standard Deviation in ln(k): 23.74425553407489 """, ) @@ -54,15 +54,15 @@ entry( index = 4, label = "Root_N-1R!H-inRing", - 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"""), + kinetics = ArrheniusBM(A=(1.58597e+12,'s^-1'), n=0.0440307, w0=(704833,'J/mol'), E0=(136609,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06241320838115143, var=8.945969542406907, 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): 6.152942370306084"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 6.113835418268561""", +Total Standard Deviation in ln(k): 6.152942370306084""", longDesc = """ BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 6.113835418268561 +Total Standard Deviation in ln(k): 6.152942370306084 """, ) @@ -144,7 +144,7 @@ entry( index = 10, label = "Root_N-1R!H-inRing_2R!H->C", - kinetics = ArrheniusBM(A=(0.0196531,'s^-1'), n=4.11861, w0=(700500,'J/mol'), E0=(370385,'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_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C + kinetics = ArrheniusBM(A=(0.00257114,'s^-1'), n=4.34785, w0=(700500,'J/mol'), E0=(369438,'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_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C 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_2R!H->C @@ -159,7 +159,7 @@ entry( index = 11, label = "Root_N-1R!H-inRing_N-2R!H->C", - kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(383041,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C 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_N-2R!H->C @@ -173,31 +173,31 @@ entry( index = 12, - label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", - 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"""), + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->N", + 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_4R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - 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""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -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 +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "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"""), + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N", + 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_N-4R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N + Total Standard Deviation in ln(k): 4.3025473220224155"""), rank = 11, - shortDesc = """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""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N +Total Standard Deviation in ln(k): 4.3025473220224155""", longDesc = """ -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 +BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N +Total Standard Deviation in ln(k): 4.3025473220224155 """, ) @@ -263,31 +263,31 @@ entry( index = 18, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", - 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"""), + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->N", + 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_4R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), 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): 59.0076206693908""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", 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): 59.0076206693908 +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "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"""), + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N", + 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_N-4R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N + Total Standard Deviation in ln(k): 59.0076206693908"""), rank = 11, - shortDesc = """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""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N +Total Standard Deviation in ln(k): 59.0076206693908""", longDesc = """ -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 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N +Total Standard Deviation in ln(k): 59.0076206693908 """, ) @@ -323,45 +323,45 @@ 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 + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_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_N-4R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!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_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!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_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_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=(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 + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_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_N-4R!H->N_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->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_3R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N 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_4R!H->C_3R!H->N +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "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 + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_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_N-4R!H->N_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!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_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N 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_4R!H->C_N-3R!H->N +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) @@ -398,45 +398,45 @@ entry( index = 27, - label = "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 + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_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_N-4R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!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_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!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_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.42792e+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 + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_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_N-4R!H->N_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_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 + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -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 +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) 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=(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 + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_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_N-4R!H->N_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_N-4R!H->N_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 + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -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 +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Ketoenol/groups.py b/input/kinetics/families/Ketoenol/groups.py index 8353136680..90ecd5dced 100644 --- a/input/kinetics/families/Ketoenol/groups.py +++ b/input/kinetics/families/Ketoenol/groups.py @@ -51,762 +51,2164 @@ entry( index = 1, - label = "Root_1R!H-inRing", + label = "Root_3R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} +1 *2 R!H u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} """, kinetics = None, ) entry( index = 2, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C", + label = "Root_3R!H->C_3C-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} +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]} +3 *1 C u0 r1 {1,D} 4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {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 ux {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 C u0 r1 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,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 r1 {1,D} {5,S} +3 *1 C u0 r1 {1,D} 4 *4 H u0 {2,S} -5 C ux r1 {3,S} -6 C u0 r1 {1,S} +5 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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} -6 [Si,S,N,P,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {6,S} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} +6 N u0 r1 {3,S} """, kinetics = None, ) entry( index = 6, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N", group = """ -1 *2 C u0 r1 {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 C u0 r1 {1,D} {6,[S,D,T,B,Q]} 4 *4 H u0 {2,S} -5 C u0 {3,S} -6 [Si,S,N,P,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux {6,[S,D,T,B,Q]} +5 C ux {1,[S,D,T,B,Q]} +6 [Si,S,P,C,F,I,Br,Cl,O] ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 7, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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} -6 N ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux {6,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux {1,[S,D,T,B,Q]} +6 O ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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} {8,S} -6 N ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux {6,[S,D,T,B,Q]} -8 R!H u0 {5,S} +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux {1,[S,D,T,B,Q]} +6 C ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r1 {3,S} {8,S} -6 N ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux r1 {6,[S,D,T,B,Q]} -8 C u0 r0 {5,S} +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} +4 *4 H u0 {2,S} +5 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r1 {3,S} {8,S} -6 N ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux r1 {6,[S,D,T,B,Q]} -8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {5,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 O u0 {3,S} """, kinetics = None, ) entry( index = 11, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r1 {3,S} -6 O ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux r1 {6,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 O u0 r1 {3,S} {6,S} +6 C u0 r1 {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 12, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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} -6 N ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 N 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 C u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 [Si,S,N,P,C,F,I,Br,Cl] ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 13, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r1 {3,S} {8,[S,D,T,B,Q]} -6 N ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 N ux r1 {6,[S,D,T,B,Q]} -8 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 [Si,S,N,P,C,F,I,Br,Cl] ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 14, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} +1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,D} +3 *1 C u0 r1 {1,D} {5,S} {7,[S,D,T,B,Q]} 4 *4 H u0 {2,S} -5 C ux r1 {3,D} +5 N u0 {3,S} {6,S} +6 C u0 {5,S} +7 C ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R", group = """ -1 *2 C u0 r1 {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 [Si,S,N,P,F,I,Br,Cl,O] ux {3,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,S} {7,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 N u0 r1 {3,S} {6,S} +6 C u0 {5,S} {8,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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 [Si,S,N,P,F,I,Br,Cl,O] ux {3,[S,D,T,B,Q]} -6 C ux {1,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} {7,[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]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 17, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -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 [Si,S,N,P,F,I,Br,Cl,O] ux {3,[S,D,T,B,Q]} -6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C 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 C u0 r1 {1,D} {5,[S,D,T,B,Q]} {7,S} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H u0 {3,S} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} +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]} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} {7,S} 4 *4 H u0 {2,S} -5 N u0 {3,[S,D,T,B,Q]} -6 C u0 {1,S} {7,D} -7 C u0 {6,D} +5 C ux r1 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r0 {5,[S,D,T,B,Q]} +7 N u0 r1 {3,S} """, kinetics = None, ) entry( index = 19, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {3,[S,D,T,B,Q]} -6 C u0 r1 {1,S} {7,D} -7 C u0 r1 {6,D} {8,[S,D,T,B,Q]} -8 R!H ux {7,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} {7,S} +4 *4 H u0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r0 {5,[S,D,T,B,Q]} +7 C u0 r1 {3,S} """, kinetics = None, ) entry( index = 20, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 {2,S} -5 O ux r1 {3,S} -6 C ux r1 {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 C ux r1 {6,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,S} {7,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C u0 r1 {3,S} {6,S} +6 O u0 {5,S} +7 R!H ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 r0 {2,S} -5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {3,[S,D,T,B,Q]} -6 C u0 r1 {1,S} {7,D} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {6,D} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 N ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 22, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C", + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -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 [Si,S,N,P,F,I,Br,Cl,O] u0 {3,[S,D,T,B,Q]} -6 N u0 {1,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 23, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi", + label = "Root_3R!H->C_N-3C-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -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 [Si,S,N,P,F,I,Br,Cl,O] u0 {3,[S,D,T,B,Q]} {7,S} -6 N u0 {1,S} -7 R!H u0 {5,S} +1 *2 R!H u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} """, kinetics = None, ) entry( index = 24, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C", + label = "Root_3R!H->C_N-3C-inRing_1R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,S} -4 *4 H u0 {2,S} -5 [Si,S,N,P,F,I,Br,Cl,O] u0 {3,S} {7,S} -6 N u0 {1,S} -7 C u0 {5,S} +1 *2 N u0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} """, kinetics = None, ) entry( index = 25, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {3,S} {7,S} -6 N u0 r1 {1,S} -7 C u0 r1 {5,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} """, kinetics = None, ) entry( index = 26, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 O u0 r1 {3,S} {7,S} -6 N u0 r1 {1,S} -7 C u0 r1 {5,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -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 N u0 {3,[S,D,T,B,Q]} {7,S} -6 N u0 {1,S} -7 [N,O] u0 {5,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H ux {3,[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 = 28, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {3,S} {7,S} -6 N u0 r1 {1,S} -7 [N,O] u0 r1 {5,S} +1 *2 C u0 {2,S} {3,D} {7,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,D} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {3,D} {7,S} -6 N u0 r1 {1,S} -7 [N,O] u0 r1 {5,S} +1 *2 C u0 {2,S} {3,D} {7,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,T} +6 C u0 {5,T} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 30, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 r0 {2,S} -5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {3,[S,D,T,B,Q]} {7,[B,D,T,Q]} -6 N u0 r1 {1,S} -7 R!H u0 r1 {5,[B,D,T,Q]} +1 *2 C u0 r0 {2,S} {3,D} {7,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,T} +6 C u0 {5,T} +7 C ux {1,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 31, - label = "Root_N-1R!H-inRing", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H", group = """ -1 *2 R!H u0 r0 {2,S} {3,D} +1 *2 C u0 {2,S} {3,D} {7,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} 4 *4 H u0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} {6,[S,D]} +6 R!H u0 {5,[S,D]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 32, - label = "Root_N-1R!H-inRing_3R!H->C", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C", group = """ -1 *2 R!H u0 r0 {2,S} {3,D} +1 *2 C u0 r0 {2,S} {3,D} {7,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} +3 *1 C u0 r0 {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]} +6 R!H u0 {5,[S,D]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 33, - label = "Root_N-1R!H-inRing_3R!H->C_1R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C", group = """ -1 *2 N u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 r0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} {7,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 O ux {3,[S,D,T,B,Q]} {6,[S,D]} +6 R!H u0 {5,[S,D]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_N-1R!H-inRing_3R!H->C_N-1R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,D} +1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} +3 *1 C u0 r0 {1,D} {5,S} 4 *4 H u0 {2,S} +5 C u0 {3,S} {6,D} +6 O u0 {5,D} """, kinetics = None, ) entry( index = 35, - label = "Root_N-1R!H-inRing_3R!H->C_N-1R!H->N_Ext-1C-R", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 C u0 r0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} {7,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 O u0 r0 {5,D} +7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 36, - label = "Root_N-1R!H-inRing_N-3R!H->C", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,D} +1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 [S,N] u0 {1,D} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} 4 *4 H u0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 [N,C] ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 37, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {7,S} +4 *4 H u0 {2,S} +5 C ux {3,[S,D,T,B,Q]} {6,T} +6 [N,C] ux {5,T} +7 C u0 {3,S} """, kinetics = None, ) entry( index = 38, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,S} +1 *2 C u0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {7,S} 4 *4 H u0 {2,S} -5 C u0 {1,S} +5 C ux r0 {3,[S,D,T,B,Q]} {6,T} +6 N ux r0 {5,T} +7 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 39, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {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} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {7,S} +4 *4 H u0 {2,S} +5 C ux r0 {3,[S,D,T,B,Q]} {6,T} +6 C ux r0 {5,T} +7 C u0 r0 {3,S} """, kinetics = None, ) entry( index = 40, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H", 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 H u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 R!H u0 {3,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 41, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N", group = """ -1 *2 C u0 r0 {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]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 N u0 {3,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 42, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N", group = """ -1 *2 C u0 r0 {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} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 {3,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 43, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 {2,S} -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]} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 {3,S} {6,T} +6 [N,C] u0 {5,T} """, kinetics = None, ) entry( index = 44, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N", group = """ -1 *2 C u0 r0 {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]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,T} +6 N u0 r0 {5,T} """, kinetics = None, ) entry( index = 45, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N", group = """ -1 *2 C u0 r0 {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} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,T} +6 C u0 r0 {5,T} """, kinetics = None, ) entry( index = 46, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R", group = """ -1 *2 C u0 r0 {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} +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 47, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {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} {7,D} -7 N u0 r0 {6,D} +1 *2 C u0 r0 {2,S} {3,D} {7,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 48, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {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} {7,D} -7 [Si,S,P,C,F,I,Br,Cl,O] u0 r0 {6,D} +1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux r0 {3,[S,D,T,B,Q]} +6 C ux {1,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C u0 r0 {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 49, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N", + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} +1 *2 C u0 {2,S} {3,D} {6,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 {3,S} +6 C u0 {1,S} {7,[S,D,T,B,Q]} +7 [Si,S,N,P,F,I,Br,Cl,O] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 {3,S} +6 C u0 r0 {1,S} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {6,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 {3,S} +6 C u0 r0 {1,S} {7,[S,D,T,B,Q]} +7 O ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 54, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r1 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 55, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r1 {1,[S,D,T,B,Q]} {6,S} +6 N u0 r1 {5,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r1 {1,[S,D,T,B,Q]} {6,S} +6 C u0 r1 {5,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r0 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C 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 = 59, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O", + 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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 O u0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 60, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,S} +6 O u0 {5,[S,D,T,B,Q]} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,S} +6 O u0 r0 {5,[S,D,T,B,Q]} +7 C u0 r0 {5,S} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 [Si,S,N,P,C,F,I,Br,Cl] ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 63, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 N ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 64, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 65, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,S} +6 C ux {5,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,S} +6 C ux {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,T} +6 C ux {5,T} +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,T} +6 C ux {5,T} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_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 C u0 r0 {1,D} +4 *4 H u0 {2,S} +5 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 C u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 N u0 {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]} +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-3R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 [Si,S,N,P,F,I,Br,Cl,O] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Root_N-3R!H->C_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,D} +6 R!H ux {5,D} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,D} +6 C ux {5,D} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,D} +6 C ux {5,D} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N", + group = +""" +1 *2 C u0 r1 {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 N u0 {3,S} {6,D} +6 C ux {5,D} {7,S} +7 N u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 N u0 r1 {3,S} {6,D} +6 C ux r1 {5,D} {7,S} {8,[S,D,T,B,Q]} +7 N u0 r1 {6,S} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 78, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N", + group = +""" +1 *2 C u0 r1 {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 C u0 {5,D} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 79, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R", + group = +""" +1 *2 C u0 r1 {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} {8,S} +6 C u0 {5,D} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +8 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,D} {8,S} +6 C u0 r1 {5,D} {7,[S,D,T,B,Q]} +7 N ux r1 {6,[S,D,T,B,Q]} +8 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,D} {8,S} +6 C u0 r1 {5,D} {7,[S,D,T,B,Q]} +7 N ux r1 {6,[S,D,T,B,Q]} +8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N", + group = +""" +1 *2 C u0 r1 {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 C u0 {5,D} {7,[S,D,T,B,Q]} +7 O ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,D} {8,[S,D,T,B,Q]} +6 C u0 r1 {5,D} {7,[S,D,T,B,Q]} +7 O ux r1 {6,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 84, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,D} +6 N ux {5,D} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!H->N", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 N ux r1 {3,[S,D,T,B,Q]} {6,D} +6 N u0 r1 {5,D} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N", + group = +""" +1 *2 C u0 r1 {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 ux {5,D} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {8,[S,D,T,B,Q]} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,D} +6 N u0 r1 {5,D} {7,S} +7 R!H u0 r1 {6,S} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 88, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N", + group = +""" +1 *2 C u0 r1 {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} {6,D} +6 N u0 {5,D} {7,S} +7 N u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R", + group = +""" +1 *2 C u0 r1 {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} {6,D} {8,S} +6 N u0 {5,D} {7,S} +7 N u0 {6,S} +8 R!H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r1 {3,S} {6,D} {8,S} +6 N u0 r1 {5,D} {7,S} +7 N u0 r1 {6,S} +8 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r1 {3,S} {6,D} {8,S} +6 N u0 r1 {5,D} {7,S} +7 N u0 r1 {6,S} +8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N", + group = +""" +1 *2 C u0 r1 {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 ux {5,D} {7,[S,D,T,B,Q]} +7 O ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C ux r1 {3,[S,D,T,B,Q]} {6,D} {8,[S,D,T,B,Q]} +6 N ux r1 {5,D} {7,[S,D,T,B,Q]} +7 O ux r1 {6,[S,D,T,B,Q]} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 R!H ux {5,[S,T,Q,B]} +""", + kinetics = None, +) + +entry( + index = 95, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 R!H ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 96, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C", + group = +""" +1 *2 C u0 r1 {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 R!H ux {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 97, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N", + group = +""" +1 *2 C u0 r1 {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 N u0 {3,S} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N_Ext-1R!H-R", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} {8,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 N u0 r1 {3,S} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +8 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!H->N", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 O ux r1 {3,[S,D,T,B,Q]} {6,S} +6 C u0 r1 {5,S} {7,D} +7 C u0 r1 {6,D} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 R!H u0 r1 {3,S} {6,[S,T,Q,B]} +6 [N,O] ux r1 {5,[S,T,Q,B]} {7,D} +7 C ux r1 {6,D} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C", + group = +""" +1 *2 C u0 r1 {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 R!H u0 {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 R!H ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_5R!H->C", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 C u0 r1 {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 R!H ux r1 {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C", + group = +""" +1 *2 C u0 r1 {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 [N,O] u0 {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 R!H ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 104, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C", + group = +""" +1 *2 C u0 r1 {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 [N,O] u0 {3,S} {6,[S,T,Q,B]} +6 C ux {5,[S,T,Q,B]} {7,D} +7 N ux {6,D} +""", + kinetics = None, +) + +entry( + index = 105, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 N u0 r1 {3,S} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} {7,D} +7 N ux r1 {6,D} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 O u0 r1 {3,S} {6,[S,T,Q,B]} +6 C ux r1 {5,[S,T,Q,B]} {7,D} +7 N ux r1 {6,D} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C", + group = +""" +1 *2 C u0 r1 {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 N u0 {3,[S,D,T,B,Q]} {6,[S,T,Q,B]} +6 [N,O] ux {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 108, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,S} +4 *4 H u0 {2,S} +5 N u0 r1 {3,S} {6,[S,T,Q,B]} +6 [N,O] ux r1 {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 109, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi", + group = +""" +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 r1 {1,D} {5,D} +4 *4 H u0 {2,S} +5 N u0 r1 {3,D} {6,[S,T,Q,B]} +6 [N,O] ux r1 {5,[S,T,Q,B]} {7,[S,D,T,B,Q]} +7 N ux r1 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 110, + label = "Root_N-3R!H->C_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 [Si,S,N,P,F,I,Br,Cl,O] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 112, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 113, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 S u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 114, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S", + 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 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {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 = 116, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {6,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H u0 {1,S} +6 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 117, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {6,[S,D,T,B,Q]} +4 *4 H u0 {2,S} +5 R!H u0 {1,S} {7,S} +6 C ux {3,[S,D,T,B,Q]} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 118, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!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} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 N u0 {1,S} {7,S} +6 C ux {3,[S,D,T,B,Q]} +7 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!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} {6,[S,D,T,B,Q]} +4 *4 H u0 r0 {2,S} +5 O u0 {1,S} {7,S} +6 C ux {3,[S,D,T,B,Q]} +7 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O", + group = +""" +1 *2 C u0 r0 {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 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 121, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 r0 {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 O ux {1,[S,D,T,B,Q]} {6,S} +6 C u0 r0 {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 122, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O", + group = +""" +1 *2 C u0 r0 {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,C] ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 123, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing", + group = +""" +1 *2 C u0 r0 {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,C] ux r1 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 124, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N", + group = +""" +1 *2 C u0 r0 {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 r1 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 125, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N", + group = +""" +1 *2 C u0 r0 {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 C ux r1 {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 126, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O", + group = +""" +1 *2 C u0 r0 {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 C ux r1 {1,[S,D,T,B,Q]} {6,S} +6 O u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R", + group = +""" +1 *2 C u0 r0 {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 C ux r1 {1,[S,D,T,B,Q]} {6,S} {8,[S,D,T,B,Q]} +6 O u0 r1 {5,S} {7,S} +7 C u0 r1 {6,S} +8 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 128, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O", + group = +""" +1 *2 C u0 r0 {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 r1 {1,S} {6,[S,D,T,B,Q]} +6 [Si,S,N,P,C,F,I,Br,Cl] ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 129, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->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 r1 {1,S} {6,[S,D,T,B,Q]} +6 N ux r1 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 130, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->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 r1 {1,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 131, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing", + group = +""" +1 *2 C u0 r0 {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 [N,C] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N", + group = +""" +1 *2 C u0 r0 {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 N u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R", + group = +""" +1 *2 C u0 r0 {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 N u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 134, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 r0 {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 ux r0 {1,[S,D,T,B,Q]} {6,S} -6 R!H u0 {5,S} +5 N u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,D} +7 R!H u0 {6,D} """, kinetics = None, ) entry( - index = 50, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H", + index = 135, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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 N u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,D} +7 N u0 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 136, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_N-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 N u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,D} +7 [Si,S,P,C,F,I,Br,Cl,O] u0 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 137, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N", + group = +""" +1 *2 C u0 r0 {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 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C", + group = +""" +1 *2 C u0 r0 {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 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 139, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R", 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 {1,D} +3 *1 N u0 r0 {1,D} 4 *4 H u0 r0 {2,S} -5 R!H u0 r0 {1,S} {6,[D,T]} -6 R!H ux r0 {5,[D,T]} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 51, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + index = 140, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C", + group = +""" +1 *2 C u0 r0 {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 r0 {1,S} {6,D} +6 O ux {5,D} +""", + kinetics = None, +) + +entry( + index = 141, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R", + 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,D} {7,[S,D,T,B,Q]} +6 O ux {5,D} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 142, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", group = """ 1 *2 C u0 r0 {2,S} {3,D} @@ -821,8 +2223,216 @@ ) entry( - index = 52, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", + index = 143, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C", + group = +""" +1 *2 C u0 r0 {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 C ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 144, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_5R!H-inRing", + group = +""" +1 *2 C u0 r0 {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 r1 {3,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} +6 C u0 {5,S} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 145, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing", + group = +""" +1 *2 C u0 r0 {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 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 146, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C", + 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,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 147, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C", + 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,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 C ux r0 {5,[S,D,T,B,Q]} +7 O u0 r0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 148, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!H->C", + 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 {3,S} {6,S} {7,[S,D,T,B,Q]} +6 [N,O] ux {5,S} +7 R!H u0 {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 149, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!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} {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]} +6 R!H ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 150, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C", + group = +""" +1 *2 C u0 r0 {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]} +6 R!H ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 C ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 151, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H", + group = +""" +1 *2 C u0 r0 {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} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 152, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N", + 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,[S,D,T,B,Q]} +6 N ux {5,[S,D,T,B,Q]} {7,S} +7 C u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 153, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N", + 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,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 C u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 154, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H", + group = +""" +1 *2 C u0 r0 {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]} +6 R!H u0 r0 {5,[S,D,T,B,Q]} {7,T} +7 C ux {6,T} +""", + kinetics = None, +) + +entry( + index = 155, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!H->C", + 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,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 156, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_6R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} @@ -836,8 +2446,8 @@ ) entry( - index = 53, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + index = 157, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} @@ -853,59 +2463,163 @@ tree( """ L1: Root - L2: Root_1R!H-inRing - L3: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C - L4: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H - L5: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C - L5: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C - L6: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C - L7: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N - L8: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R - L9: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C - L9: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C - L7: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N - L6: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C - L7: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R - L4: Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H - L3: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C - L4: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C - L5: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C - L6: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N - L7: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R - L6: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N - L5: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C - L4: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C - L5: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi - L6: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C - L7: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N - L7: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N - L6: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C - L7: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H - L7: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H - L5: Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi - L2: Root_N-1R!H-inRing - L3: Root_N-1R!H-inRing_3R!H->C - L4: Root_N-1R!H-inRing_3R!H->C_1R!H->N - L4: Root_N-1R!H-inRing_3R!H->C_N-1R!H->N - L5: Root_N-1R!H-inRing_3R!H->C_N-1R!H->N_Ext-1C-R - L3: Root_N-1R!H-inRing_N-3R!H->C - L4: Root_N-1R!H-inRing_N-3R!H->C_3NS->S - L5: Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R - L6: Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R - L4: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S - L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R - L6: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R - L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing - L7: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing - L8: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H - L9: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N - L10: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N - L10: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N - L9: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N - L8: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H - L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R - L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N - L5: Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + L2: Root_3R!H->C + L3: Root_3R!H->C_3C-inRing + L4: Root_3R!H->C_3C-inRing_Ext-1R!H-R + L5: Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C + L6: Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N + L6: Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N + L7: Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O + L7: Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O + L5: Root_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C + L4: Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O + L5: Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R + L4: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O + L5: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R + L6: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N + L7: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R + L6: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N + L7: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C + L8: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N + L8: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N + L7: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C + L5: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N + L5: Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N + L3: Root_3R!H->C_N-3C-inRing + L4: Root_3R!H->C_N-3C-inRing_1R!H->N + L4: Root_3R!H->C_N-3C-inRing_N-1R!H->N + L5: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N + L5: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_6R!H->N + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing + L8: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O + L10: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R + L11: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R + L9: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O + L10: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N + L10: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N + L11: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C + L12: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R + L11: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C + L12: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R + L6: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C + L7: Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R + L2: Root_N-3R!H->C + L3: Root_N-3R!H->C_1R!H-inRing + L4: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H + L5: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R + L9: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C + L9: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!H-R + L5: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!H->N + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_Ext-1R!H-R + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R + L9: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C + L9: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!H->C + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R + L4: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H + L5: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N_Ext-1R!H-R + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!H->N + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!H->C + L5: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_5R!H->C + L6: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N + L7: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi + L8: Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi + L3: Root_N-3R!H->C_N-1R!H-inRing + L4: Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S + L5: Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R + L6: Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!H-R + L4: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S + L5: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!H-R + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N + L9: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R + L9: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N + L9: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R + L11: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_7R!H->N + L11: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N + L9: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R + L9: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C + L10: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R + L5: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_5R!H-inRing + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!H->C + L5: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N + L8: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N + L7: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H + L6: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!H->C + L5: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + L5: Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N """ ) diff --git a/input/kinetics/families/Ketoenol/rules.py b/input/kinetics/families/Ketoenol/rules.py index 31cc1763bd..b718028a5b 100644 --- a/input/kinetics/families/Ketoenol/rules.py +++ b/input/kinetics/families/Ketoenol/rules.py @@ -9,809 +9,2369 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(6.10397e-09,'s^-1'), n=6.18187, w0=(795076,'J/mol'), E0=(134685,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2195681169559809, var=20.961761804484684, Tref=1000.0, N=33, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 33 training reactions at node Root - Total Standard Deviation in ln(k): 9.730161101696131"""), + kinetics = ArrheniusBM(A=(3.32286e-24,'s^-1'), n=10.5865, w0=(790871,'J/mol'), E0=(125825,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.020502213722928937, var=35.33159666058211, Tref=1000.0, N=101, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 101 training reactions at node Root + Total Standard Deviation in ln(k): 11.967736083166281"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root -Total Standard Deviation in ln(k): 9.730161101696131""", + shortDesc = """BM rule fitted to 101 training reactions at node Root +Total Standard Deviation in ln(k): 11.967736083166281""", longDesc = """ -BM rule fitted to 33 training reactions at node Root -Total Standard Deviation in ln(k): 9.730161101696131 +BM rule fitted to 101 training reactions at node Root +Total Standard Deviation in ln(k): 11.967736083166281 """, ) entry( index = 2, - label = "Root_1R!H-inRing", - kinetics = ArrheniusBM(A=(5.26108e-07,'s^-1'), n=5.66028, w0=(798000,'J/mol'), E0=(149674,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2986016055903136, var=12.008348340526611, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H-inRing - Total Standard Deviation in ln(k): 7.697276553951726"""), + label = "Root_3R!H->C", + kinetics = ArrheniusBM(A=(4.728e-31,'s^-1'), n=12.5654, w0=(783702,'J/mol'), E0=(153702,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07577106564953576, var=7.170510964780115, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_3R!H->C',), comment="""BM rule fitted to 47 training reactions at node Root_3R!H->C + Total Standard Deviation in ln(k): 5.558621017600344"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 7.697276553951726""", + shortDesc = """BM rule fitted to 47 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.558621017600344""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 7.697276553951726 +BM rule fitted to 47 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.558621017600344 """, ) entry( index = 3, - label = "Root_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(1.08943e-18,'s^-1'), n=8.92199, w0=(791969,'J/mol'), E0=(93809.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08893667560245318, var=37.94025194284002, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing - Total Standard Deviation in ln(k): 12.571756783434886"""), + label = "Root_N-3R!H->C", + kinetics = ArrheniusBM(A=(1.62554e-12,'s^-1'), n=7.2226, w0=(797111,'J/mol'), E0=(116655,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05581774963789573, var=10.461684338397886, Tref=1000.0, N=54, data_mean=0.0, correlation='Root_N-3R!H->C',), comment="""BM rule fitted to 54 training reactions at node Root_N-3R!H->C + Total Standard Deviation in ln(k): 6.62446640761746"""), rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 12.571756783434886""", + shortDesc = """BM rule fitted to 54 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 6.62446640761746""", longDesc = """ -BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 12.571756783434886 +BM rule fitted to 54 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 6.62446640761746 """, ) entry( index = 4, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(3.63777e-17,'s^-1'), n=8.55003, w0=(798000,'J/mol'), E0=(118646,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0028809451405216774, var=3.403124387745618, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C - Total Standard Deviation in ln(k): 3.705485448648163"""), + label = "Root_3R!H->C_3C-inRing", + kinetics = ArrheniusBM(A=(6.39312e-20,'s^-1'), n=9.28196, w0=(783500,'J/mol'), E0=(172103,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05177845734786932, var=3.027945469263943, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing',), comment="""BM rule fitted to 13 training reactions at node Root_3R!H->C_3C-inRing + Total Standard Deviation in ln(k): 3.6185346711093223"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 3.705485448648163""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_3R!H->C_3C-inRing +Total Standard Deviation in ln(k): 3.6185346711093223""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 3.705485448648163 +BM rule fitted to 13 training reactions at node Root_3R!H->C_3C-inRing +Total Standard Deviation in ln(k): 3.6185346711093223 """, ) entry( index = 5, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.12949,'s^-1'), n=4.13415, w0=(798000,'J/mol'), E0=(168423,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4467128617852155, var=23.288738414217875, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 10.79692624441642"""), + label = "Root_3R!H->C_N-3C-inRing", + kinetics = ArrheniusBM(A=(1.92765e-36,'s^-1'), n=14.1493, w0=(783779,'J/mol'), E0=(144334,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0656552582432251, var=8.974483594895275, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing',), comment="""BM rule fitted to 34 training reactions at node Root_3R!H->C_N-3C-inRing + Total Standard Deviation in ln(k): 6.170636535761763"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 10.79692624441642""", + shortDesc = """BM rule fitted to 34 training reactions at node Root_3R!H->C_N-3C-inRing +Total Standard Deviation in ln(k): 6.170636535761763""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 10.79692624441642 +BM rule fitted to 34 training reactions at node Root_3R!H->C_N-3C-inRing +Total Standard Deviation in ln(k): 6.170636535761763 """, ) entry( index = 6, - label = "Root_N-1R!H-inRing_3R!H->C", - kinetics = ArrheniusBM(A=(1.80789e-52,'s^-1'), n=18.7686, w0=(785875,'J/mol'), E0=(142261,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.096700906046526, var=111.32985920057283, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C - Total Standard Deviation in ln(k): 38.98346113476485"""), + label = "Root_N-3R!H->C_1R!H-inRing", + kinetics = ArrheniusBM(A=(3.1336e-19,'s^-1'), n=9.15317, w0=(798000,'J/mol'), E0=(125785,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.006668256113493265, var=2.7399268788220748, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing',), comment="""BM rule fitted to 23 training reactions at node Root_N-3R!H->C_1R!H-inRing + Total Standard Deviation in ln(k): 3.3351371525331466"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C -Total Standard Deviation in ln(k): 38.98346113476485""", + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-3R!H->C_1R!H-inRing +Total Standard Deviation in ln(k): 3.3351371525331466""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_3R!H->C -Total Standard Deviation in ln(k): 38.98346113476485 +BM rule fitted to 23 training reactions at node Root_N-3R!H->C_1R!H-inRing +Total Standard Deviation in ln(k): 3.3351371525331466 """, ) entry( index = 7, - label = "Root_N-1R!H-inRing_N-3R!H->C", - 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-1R!H-inRing_N-3R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H-inRing_N-3R!H->C - Total Standard Deviation in ln(k): 3.4290473906824763"""), + label = "Root_N-3R!H->C_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(2.08503e-11,'s^-1'), n=6.90013, w0=(796452,'J/mol'), E0=(98430,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01083926466016706, var=1.558911673037586, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing',), comment="""BM rule fitted to 31 training reactions at node Root_N-3R!H->C_N-1R!H-inRing + Total Standard Deviation in ln(k): 2.5302740681460736"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H-inRing_N-3R!H->C -Total Standard Deviation in ln(k): 3.4290473906824763""", + shortDesc = """BM rule fitted to 31 training reactions at node Root_N-3R!H->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 2.5302740681460736""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R!H-inRing_N-3R!H->C -Total Standard Deviation in ln(k): 3.4290473906824763 +BM rule fitted to 31 training reactions at node Root_N-3R!H->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 2.5302740681460736 """, ) entry( index = 8, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H", - kinetics = ArrheniusBM(A=(6.35117e-18,'s^-1'), n=8.76855, w0=(798000,'J/mol'), E0=(117401,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008743366414696061, var=4.057942970727891, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H - Total Standard Deviation in ln(k): 4.0603740767018035"""), + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(4.11555e-10,'s^-1'), n=6.40743, w0=(783500,'J/mol'), E0=(180362,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05801351630604745, var=6.028099843723627, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-1R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R + Total Standard Deviation in ln(k): 5.067826053991267"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H -Total Standard Deviation in ln(k): 4.0603740767018035""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R +Total Standard Deviation in ln(k): 5.067826053991267""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H -Total Standard Deviation in ln(k): 4.0603740767018035 +BM rule fitted to 4 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R +Total Standard Deviation in ln(k): 5.067826053991267 """, ) entry( index = 9, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H", - kinetics = ArrheniusBM(A=(6.87223e-13,'s^-1'), n=7.30388, w0=(798000,'J/mol'), E0=(124360,'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_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O", + kinetics = ArrheniusBM(A=(6.74681e-29,'s^-1'), n=11.8652, w0=(783500,'J/mol'), E0=(159410,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0023429600482609584, var=0.03529471902352428, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O + Total Standard Deviation in ln(k): 0.38251418372418733"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O +Total Standard Deviation in ln(k): 0.38251418372418733""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O +Total Standard Deviation in ln(k): 0.38251418372418733 +""", +) + +entry( + index = 10, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(2.87045e-25,'s^-1'), n=10.8475, w0=(783500,'J/mol'), E0=(165263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004029042513347415, var=0.5211813278651625, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O + Total Standard Deviation in ln(k): 1.4573993994053007"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O +Total Standard Deviation in ln(k): 1.4573993994053007""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O +Total Standard Deviation in ln(k): 1.4573993994053007 +""", +) + +entry( + index = 11, + label = "Root_3R!H->C_N-3C-inRing_1R!H->N", + kinetics = ArrheniusBM(A=(9.27692e-54,'s^-1'), n=19.1913, w0=(793000,'J/mol'), E0=(143942,'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_3R!H->C_N-3C-inRing_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N", + kinetics = ArrheniusBM(A=(1.15269e-35,'s^-1'), n=13.9255, w0=(783500,'J/mol'), E0=(144929,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0728436487566342, var=8.371800000960956, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N',), comment="""BM rule fitted to 33 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N + Total Standard Deviation in ln(k): 5.983537340355543"""), + rank = 11, + shortDesc = """BM rule fitted to 33 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N +Total Standard Deviation in ln(k): 5.983537340355543""", + longDesc = +""" +BM rule fitted to 33 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N +Total Standard Deviation in ln(k): 5.983537340355543 +""", +) + +entry( + index = 13, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(6.13834e-19,'s^-1'), n=9.0634, w0=(798000,'J/mol'), E0=(122586,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010294398172040536, var=2.7787954233685777, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.3677024279295247"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.3677024279295247""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.3677024279295247 +""", +) + +entry( + index = 14, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H", + kinetics = ArrheniusBM(A=(3.7659e-19,'s^-1'), n=9.13982, w0=(798000,'J/mol'), E0=(132110,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.013005196560129792, var=2.7040654760368015, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H + Total Standard Deviation in ln(k): 3.329271339154466"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.329271339154466""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H +Total Standard Deviation in ln(k): 3.329271339154466 +""", +) + +entry( + index = 15, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S", + kinetics = ArrheniusBM(A=(1429.74,'s^-1'), n=2.8636, w0=(782000,'J/mol'), E0=(88608.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0028631478829535175, var=0.25086444047588813, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S + Total Standard Deviation in ln(k): 1.01129285627467"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S +Total Standard Deviation in ln(k): 1.01129285627467""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S +Total Standard Deviation in ln(k): 1.01129285627467 +""", +) + +entry( + index = 16, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S", + kinetics = ArrheniusBM(A=(3.04549e-11,'s^-1'), n=6.85438, w0=(798000,'J/mol'), E0=(99727.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0018867322963956807, var=1.03468000726437, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S + Total Standard Deviation in ln(k): 2.0439414522055452"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S +Total Standard Deviation in ln(k): 2.0439414522055452""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S +Total Standard Deviation in ln(k): 2.0439414522055452 +""", +) + +entry( + index = 17, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.59677e-16,'s^-1'), n=8.29403, w0=(783500,'J/mol'), E0=(173470,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005973981573233584, var=1.466149892623437, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C + Total Standard Deviation in ln(k): 2.442436990667526"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C +Total Standard Deviation in ln(k): 2.442436990667526""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C +Total Standard Deviation in ln(k): 2.442436990667526 +""", +) + +entry( + index = 18, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0332916,'s^-1'), n=3.98637, w0=(783500,'J/mol'), E0=(171985,'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_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!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_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(5.66974e-32,'s^-1'), n=12.7337, w0=(783500,'J/mol'), E0=(150797,'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_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_5R!H->O_Ext-5O-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.89196e-24,'s^-1'), n=10.6025, w0=(783500,'J/mol'), E0=(164616,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002089150051635779, var=0.18931816314976802, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R + Total Standard Deviation in ln(k): 0.8775235281941672"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R +Total Standard Deviation in ln(k): 0.8775235281941672""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R +Total Standard Deviation in ln(k): 0.8775235281941672 +""", +) + +entry( + index = 21, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(7.8149e-27,'s^-1'), n=11.304, w0=(783500,'J/mol'), E0=(171568,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(2.16654e-24,'s^-1'), n=10.6408, w0=(783500,'J/mol'), E0=(171460,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_N-5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.7171e-39,'s^-1'), n=14.8922, w0=(783500,'J/mol'), E0=(141298,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01101064541230846, var=9.816149634195241, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R',), comment="""BM rule fitted to 17 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R + Total Standard Deviation in ln(k): 6.308647308614286"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R +Total Standard Deviation in ln(k): 6.308647308614286""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R +Total Standard Deviation in ln(k): 6.308647308614286 +""", +) + +entry( + index = 24, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.51165e-32,'s^-1'), n=12.8838, w0=(783500,'J/mol'), E0=(147147,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12567911101373058, var=7.520003975421384, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R',), comment="""BM rule fitted to 13 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R + Total Standard Deviation in ln(k): 5.813286616326508"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R +Total Standard Deviation in ln(k): 5.813286616326508""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R +Total Standard Deviation in ln(k): 5.813286616326508 +""", +) + +entry( + index = 25, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C", + kinetics = ArrheniusBM(A=(2.48826e-19,'s^-1'), n=9.18271, w0=(798000,'J/mol'), E0=(123275,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00853348498558203, var=1.1330821104625106, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C + Total Standard Deviation in ln(k): 2.1554078269576387"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C +Total Standard Deviation in ln(k): 2.1554078269576387""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C +Total Standard Deviation in ln(k): 2.1554078269576387 +""", +) + +entry( + index = 26, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C", + kinetics = ArrheniusBM(A=(2.16371e-18,'s^-1'), n=8.89968, w0=(798000,'J/mol'), E0=(122284,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0077821224418591385, var=5.847890659064252, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C + Total Standard Deviation in ln(k): 4.867486096063252"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C +Total Standard Deviation in ln(k): 4.867486096063252""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C +Total Standard Deviation in ln(k): 4.867486096063252 +""", +) + +entry( + index = 27, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.50083e-19,'s^-1'), n=9.25255, w0=(798000,'J/mol'), E0=(127699,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0006427823284157327, var=0.5967826247970905, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C + Total Standard Deviation in ln(k): 1.5503071008497333"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5503071008497333""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5503071008497333 +""", +) + +entry( + index = 28, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2.30353e-18,'s^-1'), n=8.91582, w0=(798000,'J/mol'), E0=(136829,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.035586230607452495, var=5.809982458271787, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.921607065115819"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.921607065115819""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.921607065115819 +""", +) + +entry( + index = 29, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2891.98,'s^-1'), n=2.78655, w0=(782000,'J/mol'), E0=(88435.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.003776812860711284"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.003776812860711284 +""", +) + +entry( + index = 30, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.8358e-11,'s^-1'), n=6.87143, w0=(798000,'J/mol'), E0=(99284.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.007319874565151385, var=1.5032457358133045, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R + Total Standard Deviation in ln(k): 2.4763356202116875"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.4763356202116875""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.4763356202116875 +""", +) + +entry( + index = 31, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(7.24956e-11,'s^-1'), n=6.76655, w0=(798000,'J/mol'), E0=(99955.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0007747771928123646, var=0.25480797716605197, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 1.013907033133442"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.013907033133442""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 1.013907033133442 +""", +) + +entry( + index = 32, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.76833e-11,'s^-1'), n=6.92692, w0=(798000,'J/mol'), E0=(101353,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.006227847479353703, var=0.2545942328714686, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 1.0271836869728679"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.0271836869728679""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 1.0271836869728679 +""", +) + +entry( + index = 33, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_N-6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 35, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N", + kinetics = ArrheniusBM(A=(3.65781e-21,'s^-1'), n=9.63784, w0=(783500,'J/mol'), E0=(169134,'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_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-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_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 36, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(2.75059e-13,'s^-1'), n=7.35321, w0=(783500,'J/mol'), E0=(177699,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.000997566440040575, var=0.3154583489682882, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N + Total Standard Deviation in ln(k): 1.1284795153107703"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N +Total Standard Deviation in ln(k): 1.1284795153107703""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N +Total Standard Deviation in ln(k): 1.1284795153107703 +""", +) + +entry( + index = 37, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(1.29619e-20,'s^-1'), n=9.49921, w0=(783500,'J/mol'), E0=(172955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0015278345520543426, var=0.001002786860426071, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N + Total Standard Deviation in ln(k): 0.0673223452312378"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 0.0673223452312378""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 0.0673223452312378 +""", +) + +entry( + index = 38, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(5.29297e-27,'s^-1'), n=11.3369, w0=(783500,'J/mol'), E0=(159055,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00368447309266697, var=0.3545110352579805, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N',), comment="""BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N + Total Standard Deviation in ln(k): 1.2028933602366145"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 1.2028933602366145""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N +Total Standard Deviation in ln(k): 1.2028933602366145 +""", +) + +entry( + index = 39, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.39196e-35,'s^-1'), n=13.7658, w0=(783500,'J/mol'), E0=(139509,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005573865076554089, var=7.000467719691818, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 5.318212342478503"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.318212342478503""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 5.318212342478503 +""", +) + +entry( + index = 40, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.34388e-49,'s^-1'), n=17.7447, w0=(783500,'J/mol'), E0=(138001,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.7166472026976525e-05, var=0.5906289981210904, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.5407299692665106"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.5407299692665106""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.5407299692665106 +""", +) + +entry( + index = 41, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.00696e-46,'s^-1'), n=17.0834, w0=(783500,'J/mol'), E0=(142618,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(1.683e-52,'s^-1'), n=18.8808, w0=(783500,'J/mol'), E0=(145094,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0014539038435330003, var=1.9889329677050145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 2.830921577724545"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 2.830921577724545""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 2.830921577724545 +""", +) + +entry( + index = 43, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(3.21203e-39,'s^-1'), n=15.0033, w0=(783500,'J/mol'), E0=(138739,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030738678395982533, var=2.4488970918537047, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 11 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 3.214433227350278"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 3.214433227350278""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 3.214433227350278 +""", +) + +entry( + index = 44, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.26188e-18,'s^-1'), n=8.82369, w0=(783500,'J/mol'), E0=(132157,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0024538566613426984, var=2.592268687365292, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 3.233893964713657"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 3.233893964713657""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 3.233893964713657 +""", +) + +entry( + index = 45, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N", + kinetics = ArrheniusBM(A=(1.2243e-18,'s^-1'), n=8.98338, w0=(798000,'J/mol'), E0=(122888,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.015261423392135449, var=1.4553369561866838, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N + Total Standard Deviation in ln(k): 2.4568045025233345"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N +Total Standard Deviation in ln(k): 2.4568045025233345""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N +Total Standard Deviation in ln(k): 2.4568045025233345 +""", +) + +entry( + index = 46, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(3.14253e-21,'s^-1'), n=9.72938, w0=(798000,'J/mol'), E0=(123824,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.427944658970612e-06, var=0.049309430357815286, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N + Total Standard Deviation in ln(k): 0.44517712022807143"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N +Total Standard Deviation in ln(k): 0.44517712022807143""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N +Total Standard Deviation in ln(k): 0.44517712022807143 +""", +) + +entry( + index = 47, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!H->N", + kinetics = ArrheniusBM(A=(7.03103e-17,'s^-1'), n=8.43292, w0=(798000,'J/mol'), E0=(136927,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N", + kinetics = ArrheniusBM(A=(2.33364e-18,'s^-1'), n=8.89528, w0=(798000,'J/mol'), E0=(120565,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.007217064126337527, var=6.661339248779683, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N + Total Standard Deviation in ln(k): 5.192268440792522"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N +Total Standard Deviation in ln(k): 5.192268440792522""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N +Total Standard Deviation in ln(k): 5.192268440792522 +""", +) + +entry( + index = 49, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C", + kinetics = ArrheniusBM(A=(1.2013e-18,'s^-1'), n=8.97925, w0=(798000,'J/mol'), E0=(126845,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007503612341907746, var=0.008054470110497336, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C + Total Standard Deviation in ln(k): 0.1987716543490167"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C +Total Standard Deviation in ln(k): 0.1987716543490167""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C +Total Standard Deviation in ln(k): 0.1987716543490167 +""", +) + +entry( + index = 50, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.18952e-19,'s^-1'), n=9.32392, w0=(798000,'J/mol'), E0=(137103,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 51, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_5R!H->C", + kinetics = ArrheniusBM(A=(6.87223e-13,'s^-1'), n=7.30388, w0=(798000,'J/mol'), E0=(124360,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.33668e-20,'s^-1'), n=9.45072, w0=(798000,'J/mol'), E0=(138622,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025999023929210666, var=2.2367127697893783, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C + Total Standard Deviation in ln(k): 3.0635345236969505"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 3.0635345236969505""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 3.0635345236969505 +""", +) + +entry( + index = 53, + label = "Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'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-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!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_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!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_N-1R!H-inRing_3BrClFINOPSSi->S_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R", + kinetics = ArrheniusBM(A=(6.49091e-10,'s^-1'), n=6.47564, w0=(798000,'J/mol'), E0=(91433.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.050948687716974514, var=4.356214748630402, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R + Total Standard Deviation in ln(k): 4.3122040205343355"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R +Total Standard Deviation in ln(k): 4.3122040205343355""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R +Total Standard Deviation in ln(k): 4.3122040205343355 +""", +) + +entry( + index = 55, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O", + kinetics = ArrheniusBM(A=(5.2062e-13,'s^-1'), n=7.41511, w0=(798000,'J/mol'), E0=(98886.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0007950118702081248, var=3.035432359577416, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O + Total Standard Deviation in ln(k): 3.4947456507807533"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O +Total Standard Deviation in ln(k): 3.4947456507807533""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O +Total Standard Deviation in ln(k): 3.4947456507807533 +""", +) + +entry( + index = 56, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(4.05054e-12,'s^-1'), n=7.10803, w0=(798000,'J/mol'), E0=(99123.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016044820132993336, var=1.114823641419179, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O + Total Standard Deviation in ln(k): 2.1570173449726555"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O +Total Standard Deviation in ln(k): 2.1570173449726555""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O +Total Standard Deviation in ln(k): 2.1570173449726555 +""", +) + +entry( + index = 57, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C", + kinetics = ArrheniusBM(A=(5.31044e-11,'s^-1'), n=6.81698, w0=(798000,'J/mol'), E0=(98809.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003001110983615405, var=0.0884541218470009, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C + Total Standard Deviation in ln(k): 0.6037735039900458"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.6037735039900458""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C +Total Standard Deviation in ln(k): 0.6037735039900458 +""", +) + +entry( + index = 58, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!H->C", + 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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 59, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(7.96668e-12,'s^-1'), n=7.03092, w0=(798000,'J/mol'), E0=(99812,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.004795327190430439, var=0.334359768750165, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C + Total Standard Deviation in ln(k): 1.1712635750016842"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.1712635750016842""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.1712635750016842 +""", +) + +entry( + index = 60, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(6.42858e-10,'s^-1'), n=6.4885, w0=(798000,'J/mol'), E0=(108792,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 61, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O", + kinetics = ArrheniusBM(A=(8.47848e-14,'s^-1'), n=7.46671, w0=(783500,'J/mol'), E0=(172647,'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_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_6BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 62, + label = "Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O", + kinetics = ArrheniusBM(A=(6.84389e-11,'s^-1'), n=6.70227, w0=(783500,'J/mol'), E0=(188014,'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_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-1R!H-R_5R!H->C_Ext-3C-R_N-6R!H->N_N-6BrCClFIOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 63, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.77862e-15,'s^-1'), n=8.01018, w0=(783500,'J/mol'), E0=(186087,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_5BrCClFINPSSi->N_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C", + kinetics = ArrheniusBM(A=(4.76535e-29,'s^-1'), n=11.9206, w0=(783500,'J/mol'), E0=(153536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.191789256932443e-05, var=1.2430025856755769, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C + Total Standard Deviation in ln(k): 2.2351347254382397"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C +Total Standard Deviation in ln(k): 2.2351347254382397""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C +Total Standard Deviation in ln(k): 2.2351347254382397 +""", +) + +entry( + index = 65, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C", + kinetics = ArrheniusBM(A=(8.55896e-23,'s^-1'), n=10.1131, w0=(783500,'J/mol'), E0=(169037,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 66, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.05956e-34,'s^-1'), n=13.365, w0=(783500,'J/mol'), E0=(128676,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07048336468685854, var=13.344115837243992, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R + Total Standard Deviation in ln(k): 7.500310675798327"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 7.500310675798327""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R +Total Standard Deviation in ln(k): 7.500310675798327 +""", +) + +entry( + index = 67, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O", + kinetics = ArrheniusBM(A=(9.72018e-31,'s^-1'), n=12.4085, w0=(783500,'J/mol'), E0=(140307,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0010171218693333563, var=8.259939515435356, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O + Total Standard Deviation in ln(k): 5.764186347309356"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O +Total Standard Deviation in ln(k): 5.764186347309356""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O +Total Standard Deviation in ln(k): 5.764186347309356 +""", +) + +entry( + index = 68, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(1.45312e-39,'s^-1'), n=15.0595, w0=(783500,'J/mol'), E0=(141451,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0038146995811367415, var=4.810563762111573, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O + Total Standard Deviation in ln(k): 4.406569602102788"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O +Total Standard Deviation in ln(k): 4.406569602102788""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O +Total Standard Deviation in ln(k): 4.406569602102788 +""", +) + +entry( + index = 69, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.63468e-47,'s^-1'), n=17.3183, w0=(783500,'J/mol'), E0=(139713,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 70, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(2.12859e-53,'s^-1'), n=18.9999, w0=(783500,'J/mol'), E0=(138885,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_7BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(7.04433e-53,'s^-1'), n=19.1929, w0=(783500,'J/mol'), E0=(151641,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-1C-R_Ext-6R!H-R_N-7R!H->C_N-7BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing", + kinetics = ArrheniusBM(A=(8.61547e-36,'s^-1'), n=13.9493, w0=(783500,'J/mol'), E0=(131318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.388707861713522e-05, var=0.5506957678026614, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing + Total Standard Deviation in ln(k): 1.4878268165252302"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing +Total Standard Deviation in ln(k): 1.4878268165252302""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing +Total Standard Deviation in ln(k): 1.4878268165252302 +""", +) + +entry( + index = 73, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing", + kinetics = ArrheniusBM(A=(1.37354e-40,'s^-1'), n=15.4134, w0=(783500,'J/mol'), E0=(139306,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023411914775309003, var=2.2294398135979376, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing',), comment="""BM rule fitted to 9 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing + Total Standard Deviation in ln(k): 3.0521557492204088"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing +Total Standard Deviation in ln(k): 3.0521557492204088""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing +Total Standard Deviation in ln(k): 3.0521557492204088 +""", +) + +entry( + index = 74, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.5544e-16,'s^-1'), n=8.25988, w0=(783500,'J/mol'), E0=(135169,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-5BrClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 75, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N", + kinetics = ArrheniusBM(A=(3.22052e-18,'s^-1'), n=8.86451, w0=(798000,'J/mol'), E0=(132813,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.298119424757154e-05, var=0.04751076658266557, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N + Total Standard Deviation in ln(k): 0.43705426248998613"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N +Total Standard Deviation in ln(k): 0.43705426248998613""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N +Total Standard Deviation in ln(k): 0.43705426248998613 +""", +) + +entry( + index = 76, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N", + kinetics = ArrheniusBM(A=(1.02008e-17,'s^-1'), n=8.71849, w0=(798000,'J/mol'), E0=(119287,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003881804765101457, var=0.009199804740706677, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N + Total Standard Deviation in ln(k): 0.20203867135609896"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 0.20203867135609896""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 0.20203867135609896 +""", +) + +entry( + index = 77, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.23245e-20,'s^-1'), n=9.38178, w0=(798000,'J/mol'), E0=(126650,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_N-7R!H->N_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 78, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.03729e-10,'s^-1'), n=6.68631, w0=(798000,'J/mol'), E0=(105099,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 79, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N", + kinetics = ArrheniusBM(A=(3.96828e-18,'s^-1'), n=8.83096, w0=(798000,'J/mol'), E0=(123934,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005248291867854506, var=0.020819608889374595, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N + Total Standard Deviation in ln(k): 0.30244992057304115"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N +Total Standard Deviation in ln(k): 0.30244992057304115""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N +Total Standard Deviation in ln(k): 0.30244992057304115 +""", +) + +entry( + index = 80, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(5.26306e-21,'s^-1'), n=9.67718, w0=(798000,'J/mol'), E0=(128106,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-7.852972029802102e-05, var=0.07843541824040957, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N + Total Standard Deviation in ln(k): 0.5616499114029998"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N +Total Standard Deviation in ln(k): 0.5616499114029998""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N +Total Standard Deviation in ln(k): 0.5616499114029998 +""", +) + +entry( + index = 81, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N", + kinetics = ArrheniusBM(A=(2.9852e-20,'s^-1'), n=9.42069, w0=(798000,'J/mol'), E0=(121194,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00033558131741877046, var=0.002267350901758185, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N + Total Standard Deviation in ln(k): 0.09630205437896223"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N +Total Standard Deviation in ln(k): 0.09630205437896223""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N +Total Standard Deviation in ln(k): 0.09630205437896223 +""", +) + +entry( + index = 82, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!H->N", + kinetics = ArrheniusBM(A=(2.95366e-14,'s^-1'), n=7.77475, w0=(798000,'J/mol'), E0=(142358,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_N-5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 83, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C", + kinetics = ArrheniusBM(A=(5.35193e-22,'s^-1'), n=9.96064, w0=(798000,'J/mol'), E0=(136695,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0025574536717999116, var=2.4594978159443808, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C + Total Standard Deviation in ln(k): 3.1504089146845984"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C +Total Standard Deviation in ln(k): 3.1504089146845984""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C +Total Standard Deviation in ln(k): 3.1504089146845984 +""", +) + +entry( + index = 84, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C", + kinetics = ArrheniusBM(A=(2.27189e-19,'s^-1'), n=9.21636, w0=(798000,'J/mol'), E0=(138167,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0005520236756471257, var=10.279324647875598, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C + Total Standard Deviation in ln(k): 6.428845485264807"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 6.428845485264807""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 6.428845485264807 +""", +) + +entry( + index = 85, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.14206e-08,'s^-1'), n=5.89269, w0=(798000,'J/mol'), E0=(96466.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.007103816317503689, var=1.2657848014962294, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 2.2733181243649305"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.2733181243649305""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 2.2733181243649305 +""", +) + +entry( + index = 86, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(7.80609e-12,'s^-1'), n=7.13985, w0=(798000,'J/mol'), E0=(100522,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_5R!H->O_Ext-5O-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 87, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing", + kinetics = ArrheniusBM(A=(1.91384e-12,'s^-1'), n=7.25794, w0=(798000,'J/mol'), E0=(97947.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.009397196092007891, var=0.7686028833011719, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing + Total Standard Deviation in ln(k): 1.781162280149695"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing +Total Standard Deviation in ln(k): 1.781162280149695""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing +Total Standard Deviation in ln(k): 1.781162280149695 +""", +) + +entry( + index = 88, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing", + kinetics = ArrheniusBM(A=(1.06243e-11,'s^-1'), n=6.95264, w0=(798000,'J/mol'), E0=(100401,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.013841978490351722, var=1.4978984770857497, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing + Total Standard Deviation in ln(k): 2.488347293422955"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing +Total Standard Deviation in ln(k): 2.488347293422955""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing +Total Standard Deviation in ln(k): 2.488347293422955 +""", +) + +entry( + index = 89, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_5R!H-inRing", + kinetics = ArrheniusBM(A=(3.03926e-10,'s^-1'), n=6.64444, w0=(798000,'J/mol'), E0=(102217,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_5R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing", + kinetics = ArrheniusBM(A=(5.48296e-11,'s^-1'), n=6.80463, w0=(798000,'J/mol'), E0=(98982.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0007442885720676981, var=0.183155239978996, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing + Total Standard Deviation in ln(k): 0.859829326869262"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing +Total Standard Deviation in ln(k): 0.859829326869262""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing +Total Standard Deviation in ln(k): 0.859829326869262 +""", +) + +entry( + index = 91, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H", + kinetics = ArrheniusBM(A=(4.78578e-12,'s^-1'), n=7.10286, w0=(798000,'J/mol'), E0=(99080.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0002745781153866372, var=1.0547827373537062, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H + Total Standard Deviation in ln(k): 2.0596052670482954"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H +Total Standard Deviation in ln(k): 2.0596052670482954""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H +Total Standard Deviation in ln(k): 2.0596052670482954 +""", +) + +entry( + index = 92, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H", + kinetics = ArrheniusBM(A=(1.03652e-10,'s^-1'), n=6.72069, w0=(798000,'J/mol'), E0=(104667,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H + 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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_N-Sp-7C-6R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 93, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N", + kinetics = ArrheniusBM(A=(2.33301e-26,'s^-1'), n=11.129, w0=(783500,'J/mol'), E0=(156331,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 94, + label = "Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N", + kinetics = ArrheniusBM(A=(9.38708e-30,'s^-1'), n=12.1418, w0=(783500,'J/mol'), E0=(156046,'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_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_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_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_N-Sp-5C-3R!H +BM rule fitted to 1 training reactions at node Root_3R!H->C_3C-inRing_Ext-3C-R_N-5R!H->O_Ext-5BrCClFINPSSi-R_Ext-3C-R_N-5BrCClFINPSSi->N_6R!H->C_N-7R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 10, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C", - kinetics = ArrheniusBM(A=(1.50083e-19,'s^-1'), n=9.25255, w0=(798000,'J/mol'), E0=(127699,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0006427823284157327, var=0.5967826247970905, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C - Total Standard Deviation in ln(k): 1.5503071008497333"""), + index = 95, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H", + kinetics = ArrheniusBM(A=(1.28865e-37,'s^-1'), n=14.538, w0=(783500,'J/mol'), E0=(130721,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.000346958337291659, var=37.48678228742628, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H + Total Standard Deviation in ln(k): 12.275153032997775"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C -Total Standard Deviation in ln(k): 1.5503071008497333""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H +Total Standard Deviation in ln(k): 12.275153032997775""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C -Total Standard Deviation in ln(k): 1.5503071008497333 +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H +Total Standard Deviation in ln(k): 12.275153032997775 """, ) entry( - index = 11, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(3.15335e+06,'s^-1'), n=2.03333, w0=(798000,'J/mol'), E0=(184034,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5800252121262526, var=55.895560511264364, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C - Total Standard Deviation in ln(k): 16.44541751648541"""), + index = 96, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H", + kinetics = ArrheniusBM(A=(1.1005e-35,'s^-1'), n=13.7813, w0=(783500,'J/mol'), E0=(112552,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00821388997240908, var=44.61659603744424, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H + Total Standard Deviation in ln(k): 13.41139728945312"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C -Total Standard Deviation in ln(k): 16.44541751648541""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H +Total Standard Deviation in ln(k): 13.41139728945312""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C -Total Standard Deviation in ln(k): 16.44541751648541 +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H +Total Standard Deviation in ln(k): 13.41139728945312 """, ) entry( - index = 12, - label = "Root_N-1R!H-inRing_3R!H->C_1R!H->N", - kinetics = ArrheniusBM(A=(9.27692e-54,'s^-1'), n=19.1913, w0=(793000,'J/mol'), E0=(143942,'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_3R!H->C_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_1R!H->N + index = 97, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.80714e-28,'s^-1'), n=11.6116, w0=(783500,'J/mol'), E0=(139131,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-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_3R!H->C_1R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_1R!H->N +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_6R!H->O_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 13, - label = "Root_N-1R!H-inRing_3R!H->C_N-1R!H->N", - kinetics = ArrheniusBM(A=(75.1006,'s^-1'), n=3.11041, w0=(783500,'J/mol'), E0=(209076,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00848789959541425, var=6.520606768146176, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-1R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-1R!H->N - Total Standard Deviation in ln(k): 5.140513384866411"""), + index = 98, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.42468e-39,'s^-1'), n=15.0373, w0=(783500,'J/mol'), E0=(149617,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0005211803673611572, var=3.921589378971721, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 3.9712870246122276"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-1R!H->N -Total Standard Deviation in ln(k): 5.140513384866411""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 3.9712870246122276""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-1R!H->N -Total Standard Deviation in ln(k): 5.140513384866411 +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 3.9712870246122276 """, ) entry( - index = 14, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S", - kinetics = ArrheniusBM(A=(1583.91,'s^-1'), n=2.85161, w0=(782000,'J/mol'), E0=(88955.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003045184023974304, var=0.28211849898893376, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-3R!H->C_3NS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S - Total Standard Deviation in ln(k): 1.0724628112272296"""), + index = 99, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H", + kinetics = ArrheniusBM(A=(3.9707e-44,'s^-1'), n=16.3291, w0=(783500,'J/mol'), E0=(138718,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0005557120191888678, var=10.235706611528846, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H + Total Standard Deviation in ln(k): 6.415203507633639"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S -Total Standard Deviation in ln(k): 1.0724628112272296""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H +Total Standard Deviation in ln(k): 6.415203507633639""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S -Total Standard Deviation in ln(k): 1.0724628112272296 +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H +Total Standard Deviation in ln(k): 6.415203507633639 """, ) entry( - index = 15, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S", - 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-1R!H-inRing_N-3R!H->C_N-3NS->S',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S - Total Standard Deviation in ln(k): 1.6391032023367265"""), + index = 100, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H", + kinetics = ArrheniusBM(A=(1.70296e-34,'s^-1'), n=13.6036, w0=(783500,'J/mol'), E0=(137799,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00018330541447844498, var=0.0007798796061297237, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H + Total Standard Deviation in ln(k): 0.056445448893047076"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S -Total Standard Deviation in ln(k): 1.6391032023367265""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H +Total Standard Deviation in ln(k): 0.056445448893047076""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S -Total Standard Deviation in ln(k): 1.6391032023367265 +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H +Total Standard Deviation in ln(k): 0.056445448893047076 """, ) entry( - index = 16, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C", - kinetics = ArrheniusBM(A=(1.03729e-10,'s^-1'), n=6.68631, w0=(798000,'J/mol'), E0=(105099,'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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C + index = 101, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_6R!H->N", + kinetics = ArrheniusBM(A=(2.59344e-34,'s^-1'), n=13.552, w0=(783500,'J/mol'), E0=(139140,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-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_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_6R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_6R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 17, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(1.69363e-18,'s^-1'), n=8.94137, w0=(798000,'J/mol'), E0=(121373,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0038084715549368104, var=0.5842399037789903, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C - Total Standard Deviation in ln(k): 1.5419000584052351"""), + index = 102, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(1.41171e-33,'s^-1'), n=13.3174, w0=(783500,'J/mol'), E0=(135339,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C -Total Standard Deviation in ln(k): 1.5419000584052351""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C -Total Standard Deviation in ln(k): 1.5419000584052351 +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_5C-inRing_Ext-5C-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 18, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.2013e-18,'s^-1'), n=8.97925, w0=(798000,'J/mol'), E0=(126845,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007503612341907746, var=0.008054470110497336, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C - Total Standard Deviation in ln(k): 0.1987716543490167"""), + index = 103, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R", + kinetics = ArrheniusBM(A=(1.49939e-41,'s^-1'), n=15.6867, w0=(783500,'J/mol'), E0=(139332,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.017635097520241096, var=1.3716297688364298, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R',), comment="""BM rule fitted to 8 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R + Total Standard Deviation in ln(k): 2.3921868256112373"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C -Total Standard Deviation in ln(k): 0.1987716543490167""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R +Total Standard Deviation in ln(k): 2.3921868256112373""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C -Total Standard Deviation in ln(k): 0.1987716543490167 +BM rule fitted to 8 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R +Total Standard Deviation in ln(k): 2.3921868256112373 """, ) entry( - index = 19, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(1.18952e-19,'s^-1'), n=9.32392, w0=(798000,'J/mol'), E0=(137103,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C + index = 104, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.19581e-17,'s^-1'), n=8.72753, w0=(798000,'J/mol'), E0=(135275,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_5R!H->N_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 20, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi", - kinetics = ArrheniusBM(A=(3.33668e-20,'s^-1'), n=9.45072, w0=(798000,'J/mol'), E0=(138622,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025999023929210666, var=2.2367127697893783, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi - Total Standard Deviation in ln(k): 3.0635345236969505"""), + index = 105, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R", + kinetics = ArrheniusBM(A=(1.36428e-17,'s^-1'), n=8.68106, w0=(798000,'J/mol'), E0=(119355,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=9.875757718463376e-05, var=0.019447819937148978, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R + Total Standard Deviation in ln(k): 0.2798193482943225"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi -Total Standard Deviation in ln(k): 3.0635345236969505""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R +Total Standard Deviation in ln(k): 0.2798193482943225""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi -Total Standard Deviation in ln(k): 3.0635345236969505 +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R +Total Standard Deviation in ln(k): 0.2798193482943225 """, ) entry( - index = 21, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi", - kinetics = ArrheniusBM(A=(7.03103e-17,'s^-1'), n=8.43292, w0=(798000,'J/mol'), E0=(45092.1,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi + index = 106, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R", + kinetics = ArrheniusBM(A=(4.83626e-18,'s^-1'), n=8.80389, w0=(798000,'J/mol'), E0=(123595,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00010214101403961101, var=0.010815603590169066, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R + Total Standard Deviation in ln(k): 0.20874526307047123"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R +Total Standard Deviation in ln(k): 0.20874526307047123""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R +Total Standard Deviation in ln(k): 0.20874526307047123 +""", +) + +entry( + index = 107, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R", + kinetics = ArrheniusBM(A=(4.43945e-20,'s^-1'), n=9.41864, w0=(798000,'J/mol'), E0=(130190,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_N-Sp-7R!H-5BrClFINOPSSi +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_N-7R!H->N_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 22, - label = "Root_N-1R!H-inRing_3R!H->C_N-1R!H->N_Ext-1C-R", - kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_3R!H->C_N-1R!H->N_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_3R!H->C_N-1R!H->N_Ext-1C-R + index = 108, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.57404e-19,'s^-1'), n=9.1193, w0=(798000,'J/mol'), E0=(124449,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_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_3R!H->C_N-1R!H->N_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_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_3R!H->C_N-1R!H->N_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_7R!H->C_6R!H->C_5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 23, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.05586817935319939"""), + index = 109, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N", + kinetics = ArrheniusBM(A=(2.52338e-22,'s^-1'), n=10.05, w0=(798000,'J/mol'), E0=(131010,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.05586817935319939""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.05586817935319939 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_5NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 24, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R - Total Standard Deviation in ln(k): 2.1469413209668056"""), + index = 110, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N", + kinetics = ArrheniusBM(A=(1.62343e-20,'s^-1'), n=9.5285, w0=(798000,'J/mol'), E0=(144945,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.1469413209668056""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.1469413209668056 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_6R!H->C_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 25, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + index = 111, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi", + kinetics = ArrheniusBM(A=(4.58562e-24,'s^-1'), n=10.6226, w0=(798000,'J/mol'), E0=(138683,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi 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_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_Sp-5NO-3BrClFINNOOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 26, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + index = 112, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi", + kinetics = ArrheniusBM(A=(2.02819e-14,'s^-1'), n=7.71417, w0=(798000,'J/mol'), E0=(137432,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi 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_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_6R!H->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_N-Sp-6R!H=5R!H_Ext-6R!H-R_N-7R!H->C_N-5R!H->C_N-6R!H->C_N-Sp-5NO-3BrClFINNOOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 27, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + index = 113, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N", + kinetics = ArrheniusBM(A=(5.39095e-06,'s^-1'), n=5.24031, w0=(798000,'J/mol'), E0=(98425.3,'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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N 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_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_5R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 28, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.05792e-18,'s^-1'), n=9.0012, w0=(798000,'J/mol'), E0=(119968,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0011076788615978056, var=1.099229330440946, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C - Total Standard Deviation in ln(k): 2.104630326801545"""), + index = 114, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(6.85036e-08,'s^-1'), n=5.86332, w0=(798000,'J/mol'), E0=(104769,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C -Total Standard Deviation in ln(k): 2.104630326801545""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C -Total Standard Deviation in ln(k): 2.104630326801545 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_Ext-3N-R_Ext-5R!H-R_N-5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 29, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(3.10141e-18,'s^-1'), n=8.86353, w0=(798000,'J/mol'), E0=(123814,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-7.630684147407905e-05, var=0.07260338773725893, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C - Total Standard Deviation in ln(k): 0.5403679094229893"""), + index = 115, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N", + 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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.5403679094229893""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.5403679094229893 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_5CN->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 30, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(2.9852e-20,'s^-1'), n=9.42069, w0=(798000,'J/mol'), E0=(121194,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00033558131741877046, var=0.002267350901758185, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N - Total Standard Deviation in ln(k): 0.09630205437896223"""), + index = 116, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N", + kinetics = ArrheniusBM(A=(4.62114e-12,'s^-1'), n=7.17889, w0=(798000,'J/mol'), E0=(98672.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0008524116468629175, var=0.4723812140851986, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N + Total Standard Deviation in ln(k): 1.3799960457840075"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N -Total Standard Deviation in ln(k): 0.09630205437896223""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N +Total Standard Deviation in ln(k): 1.3799960457840075""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N -Total Standard Deviation in ln(k): 0.09630205437896223 +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N +Total Standard Deviation in ln(k): 1.3799960457840075 """, ) entry( - index = 31, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(2.95366e-14,'s^-1'), n=7.77475, w0=(798000,'J/mol'), E0=(142358,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N + index = 117, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N", + kinetics = ArrheniusBM(A=(1.27183e-09,'s^-1'), n=6.27799, w0=(798000,'J/mol'), E0=(100814,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02066922975027657, var=4.0264856804914295, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N + Total Standard Deviation in ln(k): 4.0746551849825074"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N +Total Standard Deviation in ln(k): 4.0746551849825074""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N +Total Standard Deviation in ln(k): 4.0746551849825074 +""", +) + +entry( + index = 118, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N", + kinetics = ArrheniusBM(A=(8.55381e-14,'s^-1'), n=7.63186, w0=(798000,'J/mol'), E0=(99951.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005151236920225529, var=0.6670469698365156, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N + Total Standard Deviation in ln(k): 1.6502689532219956"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N +Total Standard Deviation in ln(k): 1.6502689532219956""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N +Total Standard Deviation in ln(k): 1.6502689532219956 +""", +) + +entry( + index = 119, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C", + kinetics = ArrheniusBM(A=(4.06473e-10,'s^-1'), n=6.60955, w0=(798000,'J/mol'), E0=(103273,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_N-5BrClFINOPSSi->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 32, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C", - kinetics = ArrheniusBM(A=(5.35193e-22,'s^-1'), n=9.96064, w0=(798000,'J/mol'), E0=(136695,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0025574536717999116, var=2.4594978159443808, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C - Total Standard Deviation in ln(k): 3.1504089146845984"""), + index = 120, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C", + kinetics = ArrheniusBM(A=(2.81779e-10,'s^-1'), n=6.57871, w0=(798000,'J/mol'), E0=(100933,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C -Total Standard Deviation in ln(k): 3.1504089146845984""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C -Total Standard Deviation in ln(k): 3.1504089146845984 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R_6R!H->C_N-5R!H-inRing_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 33, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C", - kinetics = ArrheniusBM(A=(2.27189e-19,'s^-1'), n=9.21636, w0=(798000,'J/mol'), E0=(138167,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0005520236756471257, var=10.279324647875598, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C - Total Standard Deviation in ln(k): 6.428845485264807"""), + index = 121, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N", + kinetics = ArrheniusBM(A=(3.2546e-11,'s^-1'), n=6.85152, w0=(798000,'J/mol'), E0=(103720,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C -Total Standard Deviation in ln(k): 6.428845485264807""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C -Total Standard Deviation in ln(k): 6.428845485264807 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 34, - label = "Root_N-1R!H-inRing_N-3R!H->C_3NS->S_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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R + index = 122, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N", + kinetics = ArrheniusBM(A=(4.48783e-11,'s^-1'), n=6.87686, w0=(798000,'J/mol'), E0=(101775,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_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-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_3NS->S_Ext-1R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-3N-R_Ext-5R!H-R_Ext-6R!H-R_7R!H->C_Sp-7C-6R!H_N-6R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 35, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 1.9188917676717938"""), + index = 123, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(2.00799e-42,'s^-1'), n=15.8601, w0=(783500,'J/mol'), E0=(132757,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 1.9188917676717938""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 1.9188917676717938 +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_Sp-6R!H#5R!H_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 36, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(1.02008e-17,'s^-1'), n=8.71849, w0=(798000,'J/mol'), E0=(119287,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003881804765101457, var=0.009199804740706677, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N - Total Standard Deviation in ln(k): 0.20203867135609896"""), + index = 124, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C", + kinetics = ArrheniusBM(A=(5.51726e-18,'s^-1'), n=8.84109, w0=(783500,'J/mol'), E0=(146092,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N -Total Standard Deviation in ln(k): 0.20203867135609896""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N -Total Standard Deviation in ln(k): 0.20203867135609896 +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 37, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(5.23245e-20,'s^-1'), n=9.38178, w0=(798000,'J/mol'), E0=(126650,'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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N + index = 125, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.76964e-27,'s^-1'), n=11.3857, w0=(783500,'J/mol'), E0=(149824,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_N-6BrClFINOPSSi->N +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_Ext-1C-R_N-Sp-6R!H#5R!H_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 38, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(9.00746e-18,'s^-1'), n=8.75254, w0=(798000,'J/mol'), E0=(125562,'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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R + index = 126, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N", + kinetics = ArrheniusBM(A=(6.97955e-36,'s^-1'), n=14.0901, w0=(783500,'J/mol'), E0=(155645,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_N-7R!H->C_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_6CN->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 39, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R", - kinetics = ArrheniusBM(A=(3.57404e-19,'s^-1'), n=9.1193, w0=(798000,'J/mol'), E0=(124449,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R + index = 127, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N", + kinetics = ArrheniusBM(A=(1.49793e-42,'s^-1'), n=15.9135, w0=(783500,'J/mol'), E0=(144341,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_6R!H->C_Ext-6C-R_7R!H->C_5BrClFINOPSSi->N_Ext-7C-R +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Ext-3C-R_N-6CN->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 40, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(2.52338e-22,'s^-1'), n=10.05, w0=(798000,'J/mol'), E0=(131010,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N + index = 128, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N", + kinetics = ArrheniusBM(A=(6.56099e-43,'s^-1'), n=15.9484, w0=(783500,'J/mol'), E0=(130721,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_5BrClFINOPSSi->N +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_5R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 41, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(1.62343e-20,'s^-1'), n=9.5285, w0=(798000,'J/mol'), E0=(144945,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N + index = 129, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N", + kinetics = ArrheniusBM(A=(7.84947e-45,'s^-1'), n=16.5411, w0=(783500,'J/mol'), E0=(146853,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_7R!H->C_N-5BrClFINOPSSi->N +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_Sp-6CN-5R!H_N-5R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 42, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H", - kinetics = ArrheniusBM(A=(4.58562e-24,'s^-1'), n=10.6226, w0=(798000,'J/mol'), E0=(138683,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H + index = 130, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N", + kinetics = ArrheniusBM(A=(5.93747e-32,'s^-1'), n=12.864, w0=(783500,'J/mol'), E0=(144121,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_Sp-5BrClFINOPSSi-3R!H +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_6CN->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 43, - label = "Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H", - kinetics = ArrheniusBM(A=(2.02819e-14,'s^-1'), n=7.71417, w0=(798000,'J/mol'), E0=(137432,'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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H + index = 131, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N", + kinetics = ArrheniusBM(A=(4.21191e-35,'s^-1'), n=13.8299, w0=(783500,'J/mol'), E0=(139136,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->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_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_N-5R!H->C_Ext-5BrClFINOPSSi-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_Int-7R!H-5BrClFINOPSSi_Sp-7R!H-5BrClFINOPSSi_N-7R!H->C_N-Sp-5BrClFINOPSSi-3R!H +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-3C-R_Ext-5R!H-R_N-6R!H->O_N-Sp-6CN-5R!H_N-6CN->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 44, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing + index = 132, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O", + kinetics = ArrheniusBM(A=(3.12991e-42,'s^-1'), n=16.0032, w0=(783500,'J/mol'), E0=(147725,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005104197619452722, var=0.6514006771320477, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O + Total Standard Deviation in ln(k): 1.6308342104428886"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O +Total Standard Deviation in ln(k): 1.6308342104428886""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O +Total Standard Deviation in ln(k): 1.6308342104428886 +""", +) + +entry( + index = 133, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(2.23905e-41,'s^-1'), n=15.5459, w0=(783500,'J/mol'), E0=(132179,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01764662734538523, var=2.762297332654543, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O + Total Standard Deviation in ln(k): 3.376240123551729"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O +Total Standard Deviation in ln(k): 3.376240123551729""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O +Total Standard Deviation in ln(k): 3.376240123551729 +""", +) + +entry( + index = 134, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C", + kinetics = ArrheniusBM(A=(9.14825e-17,'s^-1'), n=8.45574, w0=(798000,'J/mol'), E0=(121877,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C 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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_5R!H-inRing +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 45, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing - Total Standard Deviation in ln(k): 2.3294037749260914"""), + index = 135, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(4.10787e-17,'s^-1'), n=8.57309, w0=(798000,'J/mol'), E0=(122784,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C + 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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing -Total Standard Deviation in ln(k): 2.3294037749260914""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing -Total Standard Deviation in ln(k): 2.3294037749260914 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_6R!H->C_Ext-6C-R_7R!H->N_N-5R!H->N_Ext-5C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 46, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R", - kinetics = ArrheniusBM(A=(1.36428e-17,'s^-1'), n=8.68106, w0=(798000,'J/mol'), E0=(119355,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=9.875757718463376e-05, var=0.019447819937148978, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R - Total Standard Deviation in ln(k): 0.2798193482943225"""), + index = 136, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.18792e-17,'s^-1'), n=8.63308, w0=(798000,'J/mol'), E0=(126694,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R -Total Standard Deviation in ln(k): 0.2798193482943225""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R -Total Standard Deviation in ln(k): 0.2798193482943225 +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 47, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_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"""), + index = 137, + label = "Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(9.00746e-18,'s^-1'), n=8.75254, w0=(798000,'J/mol'), E0=(125562,'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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!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_1R!H-inRing_Ext-3BrClFINOPSSi-R_Ext-5R!H-R_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Sp-6R!H=5R!H_N-6R!H->C_N-5R!H->N_Ext-6NO-R_7R!H->N_Ext-5C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 138, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O", + kinetics = ArrheniusBM(A=(2.50132e-12,'s^-1'), n=7.25319, w0=(798000,'J/mol'), E0=(100833,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00011345744626205915, var=0.1436923898370318, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O + Total Standard Deviation in ln(k): 0.7602155653984278"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O +Total Standard Deviation in ln(k): 0.7602155653984278""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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 +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O +Total Standard Deviation in ln(k): 0.7602155653984278 """, ) entry( - index = 48, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H + index = 139, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O", + kinetics = ArrheniusBM(A=(9.45314e-12,'s^-1'), n=7.09189, w0=(798000,'J/mol'), E0=(96623.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002283801048831891, var=1.002884062322813, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O + Total Standard Deviation in ln(k): 2.0133620800594025"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O +Total Standard Deviation in ln(k): 2.0133620800594025""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O +Total Standard Deviation in ln(k): 2.0133620800594025 +""", +) + +entry( + index = 140, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R", + kinetics = ArrheniusBM(A=(1.06755e-09,'s^-1'), n=6.27527, w0=(798000,'J/mol'), E0=(101404,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.019664974446828635, var=6.654169286516482, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R + Total Standard Deviation in ln(k): 5.220759245944637"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R +Total Standard Deviation in ln(k): 5.220759245944637""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R +Total Standard Deviation in ln(k): 5.220759245944637 +""", +) + +entry( + index = 141, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(5.14551e-13,'s^-1'), n=7.40529, w0=(798000,'J/mol'), E0=(97522.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00075759922583963, var=0.28233106563393995, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C + Total Standard Deviation in ln(k): 1.0671161847633435"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 1.0671161847633435""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 1.0671161847633435 +""", +) + +entry( + index = 142, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(5.12223e-14,'s^-1'), n=7.69896, w0=(798000,'J/mol'), E0=(103788,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0008528973385954304, var=0.051142726364650844, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C + Total Standard Deviation in ln(k): 0.455508937449092"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 0.455508937449092""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 0.455508937449092 +""", +) + +entry( + index = 143, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R", + kinetics = ArrheniusBM(A=(7.90666e-42,'s^-1'), n=15.8943, w0=(783500,'J/mol'), E0=(146796,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.000190200256858076, var=0.37522901375334483, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R + Total Standard Deviation in ln(k): 1.2284971984464699"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 1.2284971984464699""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R +Total Standard Deviation in ln(k): 1.2284971984464699 +""", +) + +entry( + index = 144, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(2.74964e-45,'s^-1'), n=16.6685, w0=(783500,'J/mol'), E0=(135903,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N 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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_N-Sp-6R!H-5R!H +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 49, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C", - kinetics = ArrheniusBM(A=(9.14825e-17,'s^-1'), n=8.45574, w0=(798000,'J/mol'), E0=(121877,'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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C + index = 145, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(4.00881e-40,'s^-1'), n=15.1916, w0=(783500,'J/mol'), E0=(131229,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.013577205760681086, var=1.0511336006433443, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N',), comment="""BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N + Total Standard Deviation in ln(k): 2.0894643469756167"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N +Total Standard Deviation in ln(k): 2.0894643469756167""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N +Total Standard Deviation in ln(k): 2.0894643469756167 +""", +) + +entry( + index = 146, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(4.42405e-12,'s^-1'), n=7.19519, w0=(798000,'J/mol'), E0=(101144,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->O_Ext-6O-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 50, - label = "Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(4.10787e-17,'s^-1'), n=8.57309, w0=(798000,'J/mol'), E0=(122784,'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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C + index = 147, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(2.83728e-12,'s^-1'), n=7.25327, w0=(798000,'J/mol'), E0=(98862.1,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->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_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_Ext-3R!H-R_5R!H->C_Sp-5C-3R!H_Ext-5C-R_Ext-6R!H-R_N-6R!H->C_Ext-6BrClFINOPSSi-R_7R!H->C_6BrClFINOPSSi->N_Ext-5C-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_6BrCClFINPSSi->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 51, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N", - 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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N + index = 148, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N", + kinetics = ArrheniusBM(A=(1.32223e-12,'s^-1'), n=7.33725, w0=(798000,'J/mol'), E0=(91315.1,'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-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R", + 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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R Total Standard Deviation in ln(k): 0.7974520617821278"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R Total Standard Deviation in ln(k): 0.7974520617821278""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R Total Standard Deviation in ln(k): 0.7974520617821278 """, ) entry( - index = 52, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N", - 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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N + index = 150, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.3825e-13,'s^-1'), n=7.5932, w0=(798000,'J/mol'), E0=(98979.3,'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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_N-5R!H->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_6R!H->C_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 53, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N + index = 151, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R", + 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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_7R!H->N +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_N-5CN->N_Ext-5C-R_N-6R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 54, - label = "Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_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-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N + index = 152, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.10569e-41,'s^-1'), n=15.9357, w0=(783500,'J/mol'), E0=(153831,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_6R!H->O_Ext-5C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 153, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C", + kinetics = ArrheniusBM(A=(4.11673e-40,'s^-1'), n=15.217, w0=(783500,'J/mol'), E0=(130288,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.269021400113391, var=22.06068708684146, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C + Total Standard Deviation in ln(k): 17.629622840907796"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C +Total Standard Deviation in ln(k): 17.629622840907796""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C +Total Standard Deviation in ln(k): 17.629622840907796 +""", +) + +entry( + index = 154, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C", + kinetics = ArrheniusBM(A=(3.05337e-40,'s^-1'), n=15.211, w0=(783500,'J/mol'), E0=(131424,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.547473076073497e-05, var=3.0139654942257157, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C',), comment="""BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C + Total Standard Deviation in ln(k): 3.480540206394142"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C +Total Standard Deviation in ln(k): 3.480540206394142""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C +Total Standard Deviation in ln(k): 3.480540206394142 +""", +) + +entry( + index = 155, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 156, + label = "Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_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_N-1R!H-inRing_N-3BrClFINOPSSi->S_Ext-1R!H-R_N-5R!H->O_N-5CN-inRing_5CN->N_Ext-5N-R_Ext-6R!H-R_N-7R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 157, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R", + kinetics = ArrheniusBM(A=(2.34803e-38,'s^-1'), n=14.7488, w0=(783500,'J/mol'), E0=(137450,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_Sp-6C-5C_Ext-6C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 158, + label = "Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.06626e-37,'s^-1'), n=14.5413, w0=(783500,'J/mol'), E0=(136642,'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_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-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_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-3R!H->C_N-3NS->S_Ext-1R!H-R_Ext-5R!H-R_N-5R!H-inRing_Sp-6R!H-5R!H_5R!H->N_Ext-6R!H-R_N-7R!H->N +BM rule fitted to 1 training reactions at node Root_3R!H->C_N-3C-inRing_N-1R!H->N_Ext-1C-R_5R!H->C_N-5C-inRing_Ext-5C-R_N-6R!H->O_N-6BrCClFINPSSi->N_N-Sp-6C-5C_Ext-6C-R 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 079ee0a13b..07461ef89e 100644 --- a/input/kinetics/families/Ketoenol/training/dictionary.txt +++ b/input/kinetics/families/Ketoenol/training/dictionary.txt @@ -742,3 +742,1841 @@ C3H5N3O-2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +C3H6N2O-3 +1 *3 O u0 p2 c0 {6,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 *1 N u0 p1 c0 {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *4 H u0 p0 c0 {1,S} + +C3H6N2O-4 +1 *3 O u0 p2 c0 {6,D} +2 *1 N u0 p1 c0 {5,S} {6,S} {10,S} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,D} {11,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C3H4O2 +1 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {2,S} {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 *4 H u0 p0 c0 {2,S} + +C3H4O2-2 +1 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +6 *4 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C4H5NO +1 *3 O u0 p2 c0 {4,S} {10,S} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} + +C4H5NO-2 +1 *3 O u0 p2 c0 {4,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} + +C5H6O +1 *3 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} + +C5H6O-2 +1 *3 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +C5H6O-3 +1 *3 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} + +C5H6O-4 +1 *3 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *4 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +C4H5NO-3 +1 *3 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u0 p0 c0 {2,T} {3,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 {5,S} +11 *4 H u0 p0 c0 {1,S} + +C4H5NO-4 +1 *3 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,T} {4,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C3H7NO2 +1 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {6,S} {12,S} +3 *1 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *2 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 {5,S} +12 *4 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +C3H7NO2-2 +1 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {6,D} +3 *1 N u0 p1 c0 {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {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 {5,S} +12 *4 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H6O2 +1 O u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {2,S} {5,D} {11,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 {4,S} +11 H u0 p0 c0 {6,S} +12 *4 H u0 p0 c0 {2,S} + +C4H6O2-2 +1 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 *4 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 {5,S} +12 H u0 p0 c0 {6,S} + +C4H8O-3 +1 *3 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 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{10,S} +5 *2 C u0 p0 c0 {1,D} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {3,D} {6,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} + +C4H8N2O +1 *3 O u0 p2 c0 {7,S} {14,S} +2 N u0 p1 c0 {4,S} {5,S} {13,S} +3 *1 N u0 p1 c0 {7,D} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 *4 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} + +C4H8N2O-2 +1 *3 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {4,S} {5,S} {13,S} +3 *1 N u0 p1 c0 {7,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 *4 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} + +C4H7NO2 +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {7,S} {13,S} +3 *1 N u0 p1 c0 {7,D} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *4 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} + +C4H7NO2-2 +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {7,D} +3 *1 N u0 p1 c0 {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *4 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} + +C2H3N3O2 +1 O u0 p2 c0 {5,S} {7,S} +2 *3 O u0 p2 c0 {7,S} {10,S} +3 N u0 p1 c0 {6,S} {8,S} {9,S} +4 *1 N u0 p1 c0 {6,S} {7,D} +5 N u0 p1 c0 {1,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {2,S} + +C2H3N3O2-2 +1 O u0 p2 c0 {5,S} {7,S} +2 *3 O u0 p2 c0 {7,D} +3 *1 N u0 p1 c0 {6,S} {7,S} {8,S} +4 N u0 p1 c0 {6,S} {9,S} {10,S} +5 N u0 p1 c0 {1,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/Ketoenol/training/reactions.py b/input/kinetics/families/Ketoenol/training/reactions.py index 9db6b86cae..8db7644979 100644 --- a/input/kinetics/families/Ketoenol/training/reactions.py +++ b/input/kinetics/families/Ketoenol/training/reactions.py @@ -298,7 +298,6 @@ shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ -Training reaction from kinetics library: 20220318_ketoenol_tmp Original entry: r000842 <=> p000842 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP @@ -545,3 +544,1159 @@ """, ) +entry( + index = 33, + label = "C3H6N2O-3 <=> C3H6N2O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.2546e-11,'s^-1'), n=6.85152, Ea=(77.9947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 107.804, dn = +|- 0.621031, dEa = +|- 3.20236 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000049 <=> r000049 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 34, + label = "C3H4O2 <=> C3H4O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.69794e-26,'s^-1'), n=10.9363, Ea=(125.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1447.77, dn = +|- 0.965688, dEa = +|- 4.97959 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000208 <=> r000208 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 35, + label = "C4H5NO <=> C4H5NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03652e-10,'s^-1'), n=6.72069, Ea=(82.5831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 138.327, dn = +|- 0.654111, dEa = +|- 3.37294 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000634 <=> r000634 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 36, + label = "C5H6O <=> C5H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.42334e-31,'s^-1'), n=12.8324, Ea=(120.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3626.22, dn = +|- 1.08752, dEa = +|- 5.60782 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000721 <=> r000721 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 37, + label = "C5H6O-3 <=> C5H6O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.34803e-38,'s^-1'), n=14.7488, Ea=(110.291,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 7501.31, dn = +|- 1.18397, dEa = +|- 6.10517 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000726 <=> r000721 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 38, + label = "C4H5NO-3 <=> C4H5NO-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.84947e-45,'s^-1'), n=16.5411, Ea=(129.059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 13981.8, dn = +|- 1.26659, dEa = +|- 6.53122 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000744 <=> r000744 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 39, + label = "C3H7NO2 <=> C3H7NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.80609e-12,'s^-1'), n=7.13985, Ea=(64.5475,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 98.3219, dn = +|- 0.608814, dEa = +|- 3.13937 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p000813 <=> r000813 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 40, + label = "C4H6O2 <=> C4H6O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.66974e-32,'s^-1'), n=12.7337, Ea=(112.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3067.51, dn = +|- 1.06532, dEa = +|- 5.49333 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001050 <=> r001050 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 41, + label = "C4H8O-3 <=> C4H8O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22009e-49,'s^-1'), n=17.8112, Ea=(124.163,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 16475.9, dn = +|- 1.28837, dEa = +|- 6.64353 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001147 <=> r001147 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 42, + label = "C2H3NO2-3 <=> C2H3NO2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.03997e-16,'s^-1'), n=8.33012, Ea=(78.2703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 324.839, dn = +|- 0.76739, dEa = +|- 3.95706 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001169 <=> r001169 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 43, + label = "C4H9NO <=> C4H9NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.06473e-10,'s^-1'), n=6.60955, Ea=(80.838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 135.547, dn = +|- 0.651418, dEa = +|- 3.35905 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001357 <=> r001357 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 44, + label = "C5H8O <=> C5H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41171e-33,'s^-1'), n=13.3174, Ea=(105.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3720.31, dn = +|- 1.09092, dEa = +|- 5.62535 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001387 <=> r001387 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 45, + label = "C5H8O-3 <=> C5H8O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.84389e-11,'s^-1'), n=6.70227, Ea=(141.395,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 198.059, dn = +|- 0.70174, dEa = +|- 3.61854 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001388 <=> r001387 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 46, + label = "C3H5NO2 <=> C3H5NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.42686e-33,'s^-1'), n=13.1831, Ea=(126.309,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3814.42, dn = +|- 1.09423, dEa = +|- 5.64244 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001614 <=> r001614 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 47, + label = "C3H5NO2-3 <=> C3H5NO2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.51726e-18,'s^-1'), n=8.84109, Ea=(138.906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 333.788, dn = +|- 0.770996, dEa = +|- 3.97566 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001615 <=> r001614 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 48, + label = "C3H5NO2-5 <=> C3H5NO2-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.40998e-13,'s^-1'), n=7.50448, Ea=(76.2627,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 184.62, dn = +|- 0.692416, dEa = +|- 3.57046 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001627 <=> r001627 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 49, + label = "C4H7NO <=> C4H7NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.65781e-21,'s^-1'), n=9.63784, Ea=(120.135,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 817.928, dn = +|- 0.889922, dEa = +|- 4.5889 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002203 <=> r002203 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 50, + label = "C4H7NO-3 <=> C4H7NO-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.59344e-34,'s^-1'), n=13.552, Ea=(109.766,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 4513.65, dn = +|- 1.11657, dEa = +|- 5.75761 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002204 <=> r002203 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 51, + label = "C4H7NO-5 <=> C4H7NO-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.03926e-10,'s^-1'), n=6.64444, Ea=(82.2627,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 148.108, dn = +|- 0.663176, dEa = +|- 3.41968 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002312 <=> r002312 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 52, + label = "C2H5NO2 <=> C2H5NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.51923e-11,'s^-1'), n=6.9247, Ea=(66.5174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 99.4801, dn = +|- 0.610368, dEa = +|- 3.14738 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002594 <=> r002594 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 53, + label = "C4H6O <=> C4H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.16654e-24,'s^-1'), n=10.6408, Ea=(128.297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1671.79, dn = +|- 0.984779, dEa = +|- 5.07803 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002675 <=> r002675 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 54, + label = "C4H5NO-5 <=> C4H5NO-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.12859e-53,'s^-1'), n=18.9999, Ea=(126.793,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 19011.4, dn = +|- 1.30737, dEa = +|- 6.74147 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002689 <=> r002689 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 55, + label = "C3H4O2-3 <=> C3H4O2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.07484e-44,'s^-1'), n=16.5795, Ea=(142.735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 21235.6, dn = +|- 1.32205, dEa = +|- 6.81717 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002760 <=> r002760 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 56, + label = "C4H6O2-3 <=> C4H6O2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.47848e-14,'s^-1'), n=7.46671, Ea=(127.454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 187.906, dn = +|- 0.694757, dEa = +|- 3.58253 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002801 <=> r002801 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 57, + label = "C4H4O <=> C4H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.92778e-40,'s^-1'), n=15.2017, Ea=(113.63,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 8229.85, dn = +|- 1.19627, dEa = +|- 6.16859 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002874 <=> r002874 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 58, + label = "C4H6O2-5 <=> C4H6O2-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.57345e-42,'s^-1'), n=16.0376, Ea=(138.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 20557.6, dn = +|- 1.31774, dEa = +|- 6.79497 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p002881 <=> r002881 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 59, + label = "C3H4N2O-5 <=> C3H4N2O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3825e-13,'s^-1'), n=7.5932, Ea=(75.6216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 171.089, dn = +|- 0.682317, dEa = +|- 3.51838 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003070 <=> r003070 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 60, + label = "C3H4O3 <=> C3H4O3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.80714e-28,'s^-1'), n=11.6116, Ea=(140.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1748.44, dn = +|- 0.990727, dEa = +|- 5.10871 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003195 <=> r003195 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 61, + label = "C3H3NO-3 <=> C3H3NO-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.93747e-32,'s^-1'), n=12.864, Ea=(134.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3910.61, dn = +|- 1.09754, dEa = +|- 5.65948 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003323 <=> r003323 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 62, + label = "C2H6N2O <=> C2H6N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.757e-07,'s^-1'), n=6.00798, Ea=(69.774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 63.7085, dn = +|- 0.551237, dEa = +|- 2.84246 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003344 <=> r003344 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 63, + label = "C2H6N2O-3 <=> C2H6N2O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.33821e-07,'s^-1'), n=5.68082, Ea=(75.8132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 64.0288, dn = +|- 0.551902, dEa = +|- 2.84589 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003346 <=> r003344 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 64, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20593e-38,'s^-1'), n=14.7335, Ea=(119.026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 7706.9, dn = +|- 1.18756, dEa = +|- 6.12367 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003348 <=> r003348 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 65, + label = "C3H5NO2-7 <=> C3H5NO2-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.81779e-10,'s^-1'), n=6.57871, Ea=(74.9502,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 79.2848, dn = +|- 0.58026, dEa = +|- 2.99212 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003431 <=> r003431 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 66, + label = "C4H7NO-7 <=> C4H7NO-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32223e-12,'s^-1'), n=7.33725, Ea=(69.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 115.77, dn = +|- 0.63049, dEa = +|- 3.25114 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003437 <=> r003437 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 67, + label = "C4H7NO-9 <=> C4H7NO-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0332916,'s^-1'), n=3.98637, Ea=(105.771,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 12.7338, dn = +|- 0.337598, dEa = +|- 1.74083 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003440 <=> r003437 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 68, + label = "C5H6O-5 <=> C5H6O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.06626e-37,'s^-1'), n=14.5413, Ea=(112.927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 6576.73, dn = +|- 1.16652, dEa = +|- 6.01517 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003718 <=> r003718 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 69, + label = "C3H4N2O-7 <=> C3H4N2O-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.42858e-10,'s^-1'), n=6.4885, Ea=(88.6777,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 126.543, dn = +|- 0.642297, dEa = +|- 3.31202 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003937 <=> r003937 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 70, + label = "C4H9NO-3 <=> C4H9NO-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.48783e-11,'s^-1'), n=6.87686, Ea=(77.6406,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 144.417, dn = +|- 0.659829, dEa = +|- 3.40242 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003958 <=> r003958 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 71, + label = "C5H6O-7 <=> C5H6O-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.49793e-42,'s^-1'), n=15.9135, Ea=(134.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 10202, dn = +|- 1.22477, dEa = +|- 6.31557 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004414 <=> r004414 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 72, + label = "C5H6O-9 <=> C5H6O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.00696e-46,'s^-1'), n=17.0834, Ea=(126.242,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 15132.4, dn = +|- 1.27709, dEa = +|- 6.58533 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004467 <=> r004467 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 73, + label = "C4H5NO-7 <=> C4H5NO-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.97955e-36,'s^-1'), n=14.0901, Ea=(149.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 6721.17, dn = +|- 1.1694, dEa = +|- 6.03003 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004505 <=> r004505 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 74, + label = "C4H7NO-11 <=> C4H7NO-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.56099e-43,'s^-1'), n=15.9484, Ea=(111.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 8672.61, dn = +|- 1.20322, dEa = +|- 6.20445 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004547 <=> r004547 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 75, + label = "C2H3N3O-7 <=> C2H3N3O-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15125e-17,'s^-1'), n=8.71952, Ea=(109.961,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 548.261, dn = +|- 0.836843, dEa = +|- 4.3152 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004625 <=> p000017 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 76, + label = "C3H3NO-5 <=> C3H3NO-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.74964e-45,'s^-1'), n=16.6685, Ea=(116.975,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 11919.2, dn = +|- 1.24542, dEa = +|- 6.42201 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004643 <=> r004643 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 77, + label = "C3H7NO-3 <=> C3H7NO-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.92786e-16,'s^-1'), n=8.20829, Ea=(93.7874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 339.338, dn = +|- 0.773184, dEa = +|- 3.98694 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004778 <=> r004778 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 78, + label = "C4H9NO-5 <=> C4H9NO-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5544e-16,'s^-1'), n=8.25988, Ea=(88.0644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 253.098, dn = +|- 0.734277, dEa = +|- 3.78631 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004794 <=> r004794 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 79, + label = "C4H6O2-7 <=> C4H6O2-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.04433e-53,'s^-1'), n=19.1929, Ea=(152.81,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 34234.4, dn = +|- 1.38541, dEa = +|- 7.14392 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004852 <=> r004852 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 80, + label = "C3H7NO2-3 <=> C3H7NO2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.85036e-08,'s^-1'), n=5.86332, Ea=(65.6947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 52.4027, dn = +|- 0.525314, dEa = +|- 2.70879 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005118 <=> r005118 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 81, + label = "C2H2N2O2-5 <=> C2H2N2O2-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.9201e-20,'s^-1'), n=9.47072, Ea=(116.615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 723.084, dn = +|- 0.873568, dEa = +|- 4.50457 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005148 <=> r005148 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 82, + label = "C3H6O <=> C3H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12867e-34,'s^-1'), n=13.5809, Ea=(114.48,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 4959.64, dn = +|- 1.12907, dEa = +|- 5.82208 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005196 <=> r005196 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 83, + label = "C3H8N2O <=> C3H8N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.39095e-06,'s^-1'), n=5.24031, Ea=(67.2473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 46.2739, dn = +|- 0.50881, dEa = +|- 2.62369 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005308 <=> r005308 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 84, + label = "C4H6O2-9 <=> C4H6O2-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.55896e-23,'s^-1'), n=10.1131, Ea=(126.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1260.86, dn = +|- 0.947347, dEa = +|- 4.88502 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005356 <=> r005356 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 85, + label = "C3H5NO <=> C3H5NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8149e-27,'s^-1'), n=11.304, Ea=(126.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1929.78, dn = +|- 1.00382, dEa = +|- 5.17623 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005491 <=> r005491 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 86, + label = "C4H7NO-13 <=> C4H7NO-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.49665e-24,'s^-1'), n=10.5562, Ea=(120.825,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1215.89, dn = +|- 0.942528, dEa = +|- 4.86017 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005998 <=> r005998 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 87, + label = "C4H7NO-15 <=> C4H7NO-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.33301e-26,'s^-1'), n=11.129, Ea=(116.406,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1558.75, dn = +|- 0.975489, dEa = +|- 5.03013 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p006089 <=> r006089 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 88, + label = "C5H8O-5 <=> C5H8O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.38708e-30,'s^-1'), n=12.1418, Ea=(114.989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2972.53, dn = +|- 1.06114, dEa = +|- 5.47181 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p006263 <=> r006263 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 89, + label = "C3H3NO2-3 <=> C3H3NO2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.83088e-20,'s^-1'), n=9.42661, Ea=(108.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 712.966, dn = +|- 0.871698, dEa = +|- 4.49493 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p006320 <=> r006320 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 90, + label = "C4H8O3 <=> C4H8O3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.76964e-27,'s^-1'), n=11.3857, Ea=(99.7486,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2247.38, dn = +|- 1.02404, dEa = +|- 5.28047 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p006396 <=> r006396 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 91, + label = "C4H5NO2-3 <=> C4H5NO2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.77862e-15,'s^-1'), n=8.01018, Ea=(145.434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 308.012, dn = +|- 0.760332, dEa = +|- 3.92067 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p006798 <=> r006798 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 92, + label = "C3H5N3O-3 <=> C3H5N3O-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.18792e-17,'s^-1'), n=8.63308, Ea=(112.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 509.177, dn = +|- 0.82703, dEa = +|- 4.2646 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p007773 <=> r007773 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 93, + label = "C3H5N3O-5 <=> C3H5N3O-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19581e-17,'s^-1'), n=8.72753, Ea=(108.255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 535.86, dn = +|- 0.833807, dEa = +|- 4.29955 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p007777 <=> r007773 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 94, + label = "C6H8O <=> C6H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.63468e-47,'s^-1'), n=17.3183, Ea=(128.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 13506, dn = +|- 1.262, dEa = +|- 6.50753 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p009289 <=> r009289 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 95, + label = "C5H3NO <=> C5H3NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.00799e-42,'s^-1'), n=15.8601, Ea=(125.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 10206.4, dn = +|- 1.22483, dEa = +|- 6.31587 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p009379 <=> r009379 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 96, + label = "C5H6O2 <=> C5H6O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.21191e-35,'s^-1'), n=13.8299, Ea=(127.361,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 5392.23, dn = +|- 1.14017, dEa = +|- 5.8793 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p009772 <=> r009772 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 97, + label = "C4H4O3 <=> C4H4O3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.10569e-41,'s^-1'), n=15.9357, Ea=(145.27,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 17910.8, dn = +|- 1.29945, dEa = +|- 6.70066 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p009945 <=> r009945 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 98, + label = "C4H8N2O <=> C4H8N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83728e-12,'s^-1'), n=7.25327, Ea=(73.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 146.099, dn = +|- 0.661365, dEa = +|- 3.41034 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p010345 <=> r010345 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 99, + label = "C4H7NO2 <=> C4H7NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.42405e-12,'s^-1'), n=7.19519, Ea=(76.6476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 150.32, dn = +|- 0.665144, dEa = +|- 3.42983 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p010564 <=> r010564 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + +entry( + index = 100, + label = "C2H3N3O2 <=> C2H3N3O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.43945e-20,'s^-1'), n=9.41864, Ea=(117.984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 692.603, dn = +|- 0.867853, dEa = +|- 4.4751 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p011399 <=> r011399 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans +""", +) + diff --git a/input/kinetics/families/Retroene/groups.py b/input/kinetics/families/Retroene/groups.py index 962d0b42b8..955c22489e 100644 --- a/input/kinetics/families/Retroene/groups.py +++ b/input/kinetics/families/Retroene/groups.py @@ -150,7 +150,7 @@ 5 *1 O u0 r0 {3,D} 6 *6 H u0 {4,S} 7 N u0 r0 {1,S} -8 [S,N,P,Si,F,I,Cl,Br,O] u0 r0 {4,S} +8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} """, kinetics = None, ) @@ -201,7 +201,7 @@ 5 *1 O u0 r0 {3,D} 6 *6 H u0 r0 {4,S} 7 N u0 r0 {1,S} -8 [S,N,P,Si,F,I,Cl,Br,O] u0 r0 {2,S} +8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} """, kinetics = None, ) @@ -217,7 +217,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) @@ -233,7 +233,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} 8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, @@ -241,7 +241,7 @@ entry( index = 13, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -250,7 +250,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} 8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, @@ -258,7 +258,7 @@ entry( index = 14, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -267,15 +267,15 @@ 4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -284,15 +284,15 @@ 4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -301,7 +301,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} 8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, @@ -309,7 +309,7 @@ entry( index = 17, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -318,15 +318,15 @@ 4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} @@ -335,8 +335,8 @@ 4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) @@ -352,7 +352,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} 8 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -369,7 +369,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} 8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -377,7 +377,7 @@ entry( index = 21, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -386,7 +386,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} 8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -394,7 +394,7 @@ entry( index = 22, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -403,7 +403,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} 8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -420,7 +420,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 [S,C,P,Si,F,I,Cl,Br,O] ux {1,[S,D,T,B,Q]} +7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} 8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -428,7 +428,7 @@ entry( index = 24, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -437,7 +437,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} 8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -445,7 +445,7 @@ entry( index = 25, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -454,7 +454,7 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} 8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, @@ -462,7 +462,7 @@ entry( index = 26, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -471,14 +471,14 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O", + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} @@ -487,21 +487,21 @@ 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +7 O ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 28, - label = "Root_1R!H->C_2R!H->C_5R!H->O", + label = "Root_1R!H->C_2R!H->C_5R!H->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} +5 *1 C u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, @@ -509,110 +509,120 @@ entry( index = 29, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H u0 {2,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 30, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C u0 r0 {2,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 31, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [S,N,P,Si,F,I,Cl,Br,O] u0 r0 {2,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} {9,S} +9 R!H ux {8,S} """, kinetics = None, ) entry( index = 32, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H u0 {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 {7,D} """, kinetics = None, ) entry( index = 33, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {4,S} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} +6 *6 H u0 r0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 r0 {7,D} +11 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C", + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 [S,N,P,Si,F,I,Cl,Br,O] u0 r0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} +6 *6 H u0 {4,S} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C", group = """ 1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, @@ -620,106 +630,96 @@ entry( index = 36, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H u0 {2,S} """, kinetics = None, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} {9,S} -9 R!H ux {8,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} """, kinetics = None, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 {7,D} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 R!H u0 {4,S} """, kinetics = None, ) entry( index = 40, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} -6 *6 H u0 r0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 r0 {7,D} -11 R!H ux {5,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 41, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R", + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} -6 *6 H u0 {4,S} -7 R!H ux {5,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} """, kinetics = None, ) @@ -730,7 +730,7 @@ group = """ 1 *3 C u0 {2,S} {3,[S,D]} -2 *4 [O,S,N] u0 {1,S} {4,[S,D]} +2 *4 [S,N,O] u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 C u0 {3,[D,T,B]} @@ -745,7 +745,7 @@ group = """ 1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 [O,S,N] u0 r0 {1,S} {4,[S,D]} +2 *4 [S,N,O] u0 r0 {1,S} {4,[S,D]} 3 *2 C u0 {1,S} {5,[D,T,B]} 4 *5 C u0 r0 {2,[S,D]} {6,S} 5 *1 C u0 {3,[D,T,B]} @@ -776,7 +776,7 @@ group = """ 1 *3 C u0 {2,S} {3,S} -2 *4 [O,N] u0 {1,S} {4,S} +2 *4 [N,O] u0 {1,S} {4,S} 3 *2 C u0 {1,S} {5,D} 4 *5 C u0 {2,S} {6,S} 5 *1 C u0 {3,D} @@ -787,11 +787,11 @@ entry( index = 46, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O", + label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} -2 *4 O u0 r0 {1,S} {4,S} +2 *4 N u0 r0 {1,S} {4,S} 3 *2 C u0 r0 {1,S} {5,D} 4 *5 C u0 r0 {2,S} {6,S} 5 *1 C u0 r0 {3,D} @@ -802,11 +802,11 @@ entry( index = 47, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O", + label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", group = """ 1 *3 C u0 r0 {2,S} {3,S} -2 *4 N u0 r0 {1,S} {4,S} +2 *4 O u0 r0 {1,S} {4,S} 3 *2 C u0 r0 {1,S} {5,D} 4 *5 C u0 r0 {2,S} {6,S} 5 *1 C u0 r0 {3,D} @@ -820,7 +820,7 @@ label = "Root_N-1R!H->C", group = """ -1 *3 [S,N,P,Si,F,I,Cl,Br,O] u0 {2,S} {3,[S,D]} +1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 R!H u0 {2,[S,D]} {6,S} @@ -832,53 +832,39 @@ entry( index = 49, - label = "Root_N-1R!H->C_5R!H->N", + label = "Root_N-1R!H->C_Ext-2R!H-R", group = """ -1 *3 [S,N,P,Si,F,I,Cl,Br,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} +1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 N u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 50, - label = "Root_N-1R!H->C_N-5R!H->N", + label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", group = """ -1 *3 [S,N,P,Si,F,I,Cl,Br,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 [O,C] u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 N u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 R!H u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 R!H u0 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 51, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R", - group = -""" -1 *3 [S,N,P,Si,F,I,Cl,Br,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 52, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O", + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -893,13 +879,13 @@ ) entry( - index = 53, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R", + index = 52, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} +1 *3 O u0 {2,S} {3,S} 2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,D} +3 *2 C u0 {1,S} {5,D} 4 *5 C u0 {2,S} {6,S} 5 *1 O u0 {3,D} 6 *6 H u0 {4,S} @@ -910,16 +896,16 @@ ) entry( - index = 54, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R", + index = 53, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {9,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]} 5 *1 O u0 r0 {3,D} -6 *6 H u0 {4,S} +6 *6 H u0 r0 {4,S} 7 R!H ux {2,[S,D,T,B,Q]} 8 R!H ux {2,[S,D,T,B,Q]} 9 R!H ux {4,[S,D,T,B,Q]} @@ -928,8 +914,8 @@ ) entry( - index = 55, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R", + index = 54, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", group = """ 1 *3 O u0 {2,S} {3,S} @@ -946,8 +932,8 @@ ) entry( - index = 56, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + index = 55, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -965,24 +951,8 @@ ) entry( - index = 57, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O", - group = -""" -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O", + index = 56, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -997,8 +967,8 @@ ) entry( - index = 59, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R", + index = 57, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1014,8 +984,8 @@ ) entry( - index = 60, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R", + index = 58, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1032,8 +1002,8 @@ ) entry( - index = 61, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing", + index = 59, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1050,8 +1020,8 @@ ) entry( - index = 62, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", + index = 60, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1068,8 +1038,8 @@ ) entry( - index = 63, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", + index = 61, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1086,8 +1056,8 @@ ) entry( - index = 64, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + index = 62, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1105,8 +1075,8 @@ ) entry( - index = 65, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + index = 63, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1123,8 +1093,8 @@ ) entry( - index = 66, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + index = 64, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1141,8 +1111,8 @@ ) entry( - index = 67, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + index = 65, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1159,8 +1129,8 @@ ) entry( - index = 68, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + index = 66, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1177,8 +1147,8 @@ ) entry( - index = 69, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R", + index = 67, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1194,8 +1164,8 @@ ) entry( - index = 70, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R", + index = 68, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1212,8 +1182,8 @@ ) entry( - index = 71, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", + index = 69, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1230,8 +1200,8 @@ ) entry( - index = 72, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + index = 70, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1248,8 +1218,8 @@ ) entry( - index = 73, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R", + index = 71, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1265,39 +1235,54 @@ ) entry( - index = 74, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O", + index = 72, + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", + group = +""" +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-1R!H->C_1BrClFINOPSSi->N", group = """ 1 *3 N u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 R!H u0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 R!H u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H u0 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( - index = 75, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O", + index = 74, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 [O,C] u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( - index = 76, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing", + index = 75, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1311,8 +1296,8 @@ ) entry( - index = 77, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R", + index = 76, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1327,23 +1312,23 @@ ) entry( - index = 78, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing", + index = 77, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 [O,C] u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( - index = 79, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R", + index = 78, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1358,8 +1343,8 @@ ) entry( - index = 80, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", + index = 79, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1374,8 +1359,8 @@ ) entry( - index = 81, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", + index = 80, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1390,8 +1375,8 @@ ) entry( - index = 82, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", + index = 81, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1406,8 +1391,8 @@ ) entry( - index = 83, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", + index = 82, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1423,8 +1408,8 @@ ) entry( - index = 84, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", + index = 83, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1441,8 +1426,8 @@ ) entry( - index = 85, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + index = 84, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1459,8 +1444,8 @@ ) entry( - index = 86, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + index = 85, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1477,8 +1462,8 @@ ) entry( - index = 87, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", + index = 86, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", group = """ 1 *3 O u0 {2,S} {3,[S,D]} @@ -1494,8 +1479,8 @@ ) entry( - index = 88, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", + index = 87, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1510,8 +1495,8 @@ ) entry( - index = 89, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", + index = 88, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1528,8 +1513,8 @@ ) entry( - index = 90, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R", + index = 89, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1544,8 +1529,8 @@ ) entry( - index = 91, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + index = 90, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1560,8 +1545,8 @@ ) entry( - index = 92, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + index = 91, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", group = """ 1 *3 O u0 {2,S} {3,S} @@ -1577,8 +1562,8 @@ ) entry( - index = 93, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + index = 92, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1595,8 +1580,8 @@ ) entry( - index = 94, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", + index = 93, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", group = """ 1 *3 O u0 r0 {2,S} {3,S} @@ -1605,56 +1590,41 @@ 4 *5 C u0 r0 {2,S} {6,S} 5 *1 O u0 r0 {3,D} 6 *6 H u0 r0 {4,S} -7 [S,N,P,Si,F,I,Cl,Br,O] u0 r0 {3,S} +7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {3,S} """, kinetics = None, ) entry( - index = 95, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O", + index = 94, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", group = """ 1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} +5 *1 C u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, ) entry( - index = 96, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O", + index = 95, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", group = """ 1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, ) -entry( - index = 97, - label = "Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O", - group = -""" -1 *3 N u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 [O,C] u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -""", - kinetics = None, -) - tree( """ L1: Root @@ -1670,91 +1640,89 @@ L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C L5: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C + L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N + L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O - L4: Root_1R!H->C_2R!H->C_5R!H->O - L5: Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R - L6: Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C - L5: Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C - L4: Root_1R!H->C_2R!H->C_N-5R!H->O - L5: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R - L7: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - L8: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - L9: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R - L5: Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C + L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C + L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + L4: Root_1R!H->C_2R!H->C_5R!H->C + L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R + L6: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R + L7: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R + L8: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + L9: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + L4: Root_1R!H->C_2R!H->C_N-5R!H->C + L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R + L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C + L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R + L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C + L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C L3: Root_1R!H->C_N-2R!H->C L4: Root_1R!H->C_N-2R!H->C_Ext-1C-R L4: Root_1R!H->C_N-2R!H->C_2NOS->S L4: Root_1R!H->C_N-2R!H->C_N-2NOS->S - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O + L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N L2: Root_N-1R!H->C - L3: Root_N-1R!H->C_5R!H->N - L3: Root_N-1R!H->C_N-5R!H->N - L4: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R - L5: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O - L6: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R - L8: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R - L6: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O - L6: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O - L7: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R - L8: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing - L8: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - L10: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing - L10: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing - L7: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R - L8: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H - L9: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H - L7: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R - L5: Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O - L4: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O - L5: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing - L6: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R - L5: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing - L6: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - L8: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing - L8: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - L9: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - L10: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R - L10: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R - L10: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R - L9: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - L8: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R - L6: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - L8: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - L9: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R - L7: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C - L6: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O - L6: Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O - L4: Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O + L3: Root_N-1R!H->C_Ext-2R!H-R + L4: Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N + L4: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N + L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R + L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R + L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R + L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C + L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R + L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing + L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R + L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R + L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + L3: Root_N-1R!H->C_1BrClFINOPSSi->N + L3: Root_N-1R!H->C_N-1BrClFINOPSSi->N + L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R + L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing + L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R + L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R + L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R + L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C + L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C """ ) diff --git a/input/kinetics/families/Retroene/rules.py b/input/kinetics/families/Retroene/rules.py index cb66d45eb7..c47c5bf7cc 100644 --- a/input/kinetics/families/Retroene/rules.py +++ b/input/kinetics/families/Retroene/rules.py @@ -9,155 +9,170 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(351.483,'s^-1'), n=2.72887, w0=(1.11181e+06,'J/mol'), E0=(141064,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13055717705123002, var=19.959654271360805, Tref=1000.0, N=68, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 68 training reactions at node Root - Total Standard Deviation in ln(k): 9.284433424755495"""), + kinetics = ArrheniusBM(A=(3.10012e+10,'s^-1'), n=0.352209, w0=(1.11205e+06,'J/mol'), E0=(162219,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0315482980354495, var=11.3165183829301, Tref=1000.0, N=67, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 67 training reactions at node Root + Total Standard Deviation in ln(k): 6.823202550259767"""), rank = 11, - shortDesc = """BM rule fitted to 68 training reactions at node Root -Total Standard Deviation in ln(k): 9.284433424755495""", + shortDesc = """BM rule fitted to 67 training reactions at node Root +Total Standard Deviation in ln(k): 6.823202550259767""", longDesc = """ -BM rule fitted to 68 training reactions at node Root -Total Standard Deviation in ln(k): 9.284433424755495 +BM rule fitted to 67 training reactions at node Root +Total Standard Deviation in ln(k): 6.823202550259767 """, ) entry( index = 2, label = "Root_1R!H->C", - kinetics = ArrheniusBM(A=(1.75934e+14,'s^-1'), n=-0.752179, w0=(1.04926e+06,'J/mol'), E0=(177823,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09940871819346306, var=3.010161187748991, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C - Total Standard Deviation in ln(k): 3.7279491413387"""), + kinetics = ArrheniusBM(A=(7.08414e+11,'s^-1'), n=-0.0384258, w0=(1.04926e+06,'J/mol'), E0=(173468,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0885800887239561, var=2.933633025269101, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 3.65624353954917"""), rank = 11, shortDesc = """BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.7279491413387""", +Total Standard Deviation in ln(k): 3.65624353954917""", longDesc = """ BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.7279491413387 +Total Standard Deviation in ln(k): 3.65624353954917 """, ) entry( index = 3, label = "Root_N-1R!H->C", - kinetics = ArrheniusBM(A=(0.0523035,'s^-1'), n=3.89104, w0=(1.16422e+06,'J/mol'), E0=(117784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.32245522758811473, var=39.144342334518626, Tref=1000.0, N=37, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 37 training reactions at node Root_N-1R!H->C - Total Standard Deviation in ln(k): 13.352902155690218"""), + kinetics = ArrheniusBM(A=(2.51696e+11,'s^-1'), n=0.0936269, w0=(1.16612e+06,'J/mol'), E0=(153183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03495653711814081, var=24.398290288554755, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 9.990144333888548"""), rank = 11, - shortDesc = """BM rule fitted to 37 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 13.352902155690218""", + shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 9.990144333888548""", longDesc = """ -BM rule fitted to 37 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 13.352902155690218 +BM rule fitted to 36 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 9.990144333888548 """, ) entry( index = 4, label = "Root_1R!H->C_2R!H->C", - kinetics = ArrheniusBM(A=(1.13656e+14,'s^-1'), n=-0.713758, w0=(1.0543e+06,'J/mol'), E0=(175246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09769890056487542, var=2.561580468547625, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C - Total Standard Deviation in ln(k): 3.4540407270731786"""), + kinetics = ArrheniusBM(A=(5.60991e+11,'s^-1'), n=-0.0273666, w0=(1.0543e+06,'J/mol'), E0=(171027,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08769201295031893, var=2.499675655451367, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C + Total Standard Deviation in ln(k): 3.3898905398944907"""), rank = 11, shortDesc = """BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.4540407270731786""", +Total Standard Deviation in ln(k): 3.3898905398944907""", longDesc = """ BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.4540407270731786 +Total Standard Deviation in ln(k): 3.3898905398944907 """, ) entry( index = 5, label = "Root_1R!H->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(4.66316e+09,'s^-1'), n=1.02661, w0=(1.01525e+06,'J/mol'), E0=(221066,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6261064499336317, var=38.37240951049941, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C - Total Standard Deviation in ln(k): 21.529245395988614"""), + kinetics = ArrheniusBM(A=(2.0937e+10,'s^-1'), n=0.830793, w0=(1.01525e+06,'J/mol'), E0=(222264,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.600131383473395, var=38.10179994091674, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C + Total Standard Deviation in ln(k): 21.42011538066948"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.529245395988614""", +Total Standard Deviation in ln(k): 21.42011538066948""", longDesc = """ BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.529245395988614 +Total Standard Deviation in ln(k): 21.42011538066948 """, ) entry( index = 6, - label = "Root_N-1R!H->C_5R!H->N", - kinetics = ArrheniusBM(A=(9.59135e+09,'s^-1'), n=0.736578, w0=(1.0955e+06,'J/mol'), E0=(70461.5,'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-1R!H->C_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5R!H->N + label = "Root_N-1R!H->C_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(4.59138e+06,'s^-1'), n=1.59388, w0=(1.17869e+06,'J/mol'), E0=(147231,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21962150556401386, var=2.9313754415001467, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R + Total Standard Deviation in ln(k): 3.984171878119655"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.984171878119655""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.984171878119655 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->C_1BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(9.54463e+09,'s^-1'), n=0.829688, w0=(1.0865e+06,'J/mol'), E0=(100226,'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->C_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5R!H->N +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 7, - label = "Root_N-1R!H->C_N-5R!H->N", - kinetics = ArrheniusBM(A=(4.02942e+10,'s^-1'), n=0.375329, w0=(1.16612e+06,'J/mol'), E0=(154169,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06684469846581474, var=24.965000021544366, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R!H->C_N-5R!H->N - Total Standard Deviation in ln(k): 10.184607864683809"""), + index = 8, + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(6.16445e+10,'s^-1'), n=0.126877, w0=(1.1575e+06,'J/mol'), E0=(162948,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10956172353909022, var=13.764781872707946, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 7.71303207558061"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R!H->C_N-5R!H->N -Total Standard Deviation in ln(k): 10.184607864683809""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 7.71303207558061""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_N-1R!H->C_N-5R!H->N -Total Standard Deviation in ln(k): 10.184607864683809 +BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 7.71303207558061 """, ) entry( - index = 8, + index = 9, label = "Root_1R!H->C_2R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.46238e+12,'s^-1'), n=-0.158546, w0=(1.0845e+06,'J/mol'), E0=(176009,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09120859003038287, var=2.28830828228651, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.261761201768912"""), + kinetics = ArrheniusBM(A=(1.50265e+10,'s^-1'), n=0.582016, w0=(1.0845e+06,'J/mol'), E0=(171532,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07578885385627057, var=2.175429915116852, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.147275918033949"""), rank = 11, shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.261761201768912""", +Total Standard Deviation in ln(k): 3.147275918033949""", longDesc = """ BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.261761201768912 +Total Standard Deviation in ln(k): 3.147275918033949 """, ) entry( - index = 9, - label = "Root_1R!H->C_2R!H->C_5R!H->O", - kinetics = ArrheniusBM(A=(3.94505e+09,'s^-1'), n=0.601596, w0=(1.0845e+06,'J/mol'), E0=(169425,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07591793873856297, var=4.052420941329839, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O - Total Standard Deviation in ln(k): 4.226405752097704"""), + index = 10, + label = "Root_1R!H->C_2R!H->C_5R!H->C", + kinetics = ArrheniusBM(A=(2.14192e+15,'s^-1'), n=-1.36604, w0=(968000,'J/mol'), E0=(168571,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07722342872883733, var=3.2717649671082105, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C + Total Standard Deviation in ln(k): 3.820197694621681"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O -Total Standard Deviation in ln(k): 4.226405752097704""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C +Total Standard Deviation in ln(k): 3.820197694621681""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O -Total Standard Deviation in ln(k): 4.226405752097704 +BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C +Total Standard Deviation in ln(k): 3.820197694621681 """, ) entry( - index = 10, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O", - kinetics = ArrheniusBM(A=(1.32288e+18,'s^-1'), n=-2.21337, w0=(968000,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0927421085454212, var=3.278681656229481, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O - Total Standard Deviation in ln(k): 3.863020288060733"""), + index = 11, + label = "Root_1R!H->C_2R!H->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(5.31421e+08,'s^-1'), n=0.798496, w0=(1.0845e+06,'J/mol'), E0=(166008,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06646347756542345, var=3.684389843138008, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C + Total Standard Deviation in ln(k): 4.015035432311303"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O -Total Standard Deviation in ln(k): 3.863020288060733""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 4.015035432311303""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O -Total Standard Deviation in ln(k): 3.863020288060733 +BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C +Total Standard Deviation in ln(k): 4.015035432311303 """, ) entry( - index = 11, + index = 12, label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R", kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), @@ -172,7 +187,7 @@ ) entry( - index = 12, + index = 13, label = "Root_1R!H->C_N-2R!H->C_2NOS->S", kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S Total Standard Deviation in ln(k): 11.540182761524994"""), @@ -187,9 +202,9 @@ ) entry( - index = 13, + index = 14, label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S", - kinetics = ArrheniusBM(A=(3.11827e+11,'s^-1'), n=-0.293682, w0=(1.0205e+06,'J/mol'), E0=(160991,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S + kinetics = ArrheniusBM(A=(1.18273e+11,'s^-1'), n=-0.16585, w0=(1.0205e+06,'J/mol'), E0=(160293,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S Total Standard Deviation in ln(k): 4.03814174042697"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S @@ -201,1277 +216,1232 @@ """, ) -entry( - index = 14, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(4.82035e+06,'s^-1'), n=1.67734, w0=(1.17869e+06,'J/mol'), E0=(152460,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2285837836968013, var=2.96975919141528, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R - Total Standard Deviation in ln(k): 4.029088922385259"""), - rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 4.029088922385259""", - longDesc = -""" -BM rule fitted to 18 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 4.029088922385259 -""", -) - entry( index = 15, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(1.42412e+12,'s^-1'), n=-0.284057, w0=(1.1575e+06,'J/mol'), E0=(165357,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11656939014923065, var=13.786674344573177, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O - Total Standard Deviation in ln(k): 7.736551688175035"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(1.93151e+06,'s^-1'), n=1.81611, w0=(1.1055e+06,'J/mol'), E0=(159124,'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->C_Ext-2R!H-R_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 7.736551688175035""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 7.736551688175035 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(3.96843e+10,'s^-1'), n=0.78544, w0=(1.0865e+06,'J/mol'), E0=(108783,'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->C_N-5R!H->N_N-1BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(3.62979e+09,'s^-1'), n=0.813364, w0=(1.183e+06,'J/mol'), E0=(152248,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07834185115310821, var=3.1028790984589047, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 3.728177867462698"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 3.728177867462698""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_N-1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 3.728177867462698 """, ) entry( index = 17, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", - kinetics = ArrheniusBM(A=(1.03404e+08,'s^-1'), n=1.25673, w0=(1.0845e+06,'J/mol'), E0=(177221,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03936081494595298, var=1.4404859165336958, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N - Total Standard Deviation in ln(k): 2.5049844677356727"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", + kinetics = ArrheniusBM(A=(1.93725e+10,'s^-1'), n=-0.00164902, w0=(1.0245e+06,'J/mol'), E0=(139223,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing + Total Standard Deviation in ln(k): 18.160785079462567"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.5049844677356727""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.5049844677356727 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567 """, ) entry( index = 18, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.18472e+12,'s^-1'), n=-0.0115244, w0=(1.0845e+06,'J/mol'), E0=(169271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07049718312528079, var=2.319532999988916, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N - Total Standard Deviation in ln(k): 3.230342756293489"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", + kinetics = ArrheniusBM(A=(5.0377e+09,'s^-1'), n=0.503998, w0=(1.17523e+06,'J/mol'), E0=(165380,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07023301752382041, var=14.693850144505003, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing + Total Standard Deviation in ln(k): 7.861127261438902"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.230342756293489""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.861127261438902""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.230342756293489 +BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.861127261438902 """, ) entry( index = 19, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R", - kinetics = ArrheniusBM(A=(4.16228e+08,'s^-1'), n=0.988266, w0=(1.0845e+06,'J/mol'), E0=(162518,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025626047091315556, var=9.251604624994211, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R - Total Standard Deviation in ln(k): 6.104131234895419"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", + kinetics = ArrheniusBM(A=(1.06632e+07,'s^-1'), n=1.54494, w0=(1.0845e+06,'J/mol'), E0=(175232,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03160873187820852, var=1.3512789532393483, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N + Total Standard Deviation in ln(k): 2.409813687361464"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R -Total Standard Deviation in ln(k): 6.104131234895419""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.409813687361464""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R -Total Standard Deviation in ln(k): 6.104131234895419 +BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.409813687361464 """, ) entry( index = 20, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.24523e+06,'s^-1'), n=1.35008, w0=(1.0845e+06,'J/mol'), E0=(171424,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024461205742499107, var=5.078314475822991, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.579154043078822"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(2.11272e+10,'s^-1'), n=0.508892, w0=(1.0845e+06,'J/mol'), E0=(165988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05946298457203635, var=2.1502413853175404, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N + Total Standard Deviation in ln(k): 3.0890881384700166"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.579154043078822""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.0890881384700166""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.579154043078822 +BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.0890881384700166 """, ) entry( index = 21, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.54595e+20,'s^-1'), n=-3.0326, w0=(968000,'J/mol'), E0=(170265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12749579816800816, var=3.8667024035834454, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.2624387205240515"""), + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.48935e+16,'s^-1'), n=-1.81548, w0=(968000,'J/mol'), E0=(163551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10791093733813462, var=3.878221135229738, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.21909782627248"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.2624387205240515""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.21909782627248""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.2624387205240515 +BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.21909782627248 """, ) entry( index = 22, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R", - kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O", - kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(7.01606e+09,'s^-1'), n=0.528417, w0=(1.0845e+06,'J/mol'), E0=(162089,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0004170773678849364, var=7.571252332200875, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R + Total Standard Deviation in ln(k): 5.517258674761662"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 5.517258674761662""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 5.517258674761662 """, ) entry( index = 24, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O", - kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3.72448e+06,'s^-1'), n=1.38418, w0=(1.0845e+06,'J/mol'), E0=(169437,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023226627232403933, var=4.996815442657889, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.539654493299976"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.539654493299976""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.539654493299976 """, ) entry( index = 25, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(1.39378e+10,'s^-1'), n=0.636142, w0=(1.183e+06,'J/mol'), E0=(153232,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0820842374791673, var=3.1024987137828046, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O - Total Standard Deviation in ln(k): 3.737364386568372"""), + label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", + kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 3.737364386568372""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O -Total Standard Deviation in ln(k): 3.737364386568372 +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 26, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(1.15515e+06,'s^-1'), n=1.91844, w0=(1.1055e+06,'J/mol'), E0=(160816,'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->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O + label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", + kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_N-1BrClFINOPSSi->O +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 27, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing", - kinetics = ArrheniusBM(A=(7.51733e+12,'s^-1'), n=-0.801522, w0=(1.0245e+06,'J/mol'), E0=(143090,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing - Total Standard Deviation in ln(k): 18.160785079462567"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(5.585e+08,'s^-1'), n=1.03057, w0=(1.183e+06,'J/mol'), E0=(137902,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9849605138850569, var=2.175969446453559, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R + Total Standard Deviation in ln(k): 5.431993466301682"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.431993466301682""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567 +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.431993466301682 """, ) entry( index = 28, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(5.71204e+08,'s^-1'), n=0.79256, w0=(1.17523e+06,'J/mol'), E0=(163842,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06341933757336864, var=14.689759202912304, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing - Total Standard Deviation in ln(k): 7.842937637670613"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", + kinetics = ArrheniusBM(A=(2.72971e+09,'s^-1'), n=0.858007, w0=(1.183e+06,'J/mol'), E0=(158565,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09327428286217945, var=0.3885302816570969, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C + Total Standard Deviation in ln(k): 1.4839529178212068"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.842937637670613""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C +Total Standard Deviation in ln(k): 1.4839529178212068""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.842937637670613 +BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C +Total Standard Deviation in ln(k): 1.4839529178212068 """, ) entry( index = 29, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(8.30743e+07,'s^-1'), n=1.34294, w0=(1.0845e+06,'J/mol'), E0=(186642,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 5.336822036500276"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", + kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(5.08779e+07,'s^-1'), n=1.30493, w0=(1.0845e+06,'J/mol'), E0=(168720,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00044315246718255245, var=0.04701835067671197, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 0.43581449398144884"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.43581449398144884""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.43581449398144884 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 31, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.10319e+11,'s^-1'), n=0.204824, w0=(1.0845e+06,'J/mol'), E0=(175924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294217005, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 3.899362049801037"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.97792e+06,'s^-1'), n=1.65745, w0=(1.183e+06,'J/mol'), E0=(173053,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015698585890881855, var=0.33104774169034074, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 1.192903060789605"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.899362049801037""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 1.192903060789605""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.899362049801037 +BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 1.192903060789605 """, ) entry( index = 32, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(9.59974e+09,'s^-1'), n=0.653804, w0=(1.0845e+06,'J/mol'), E0=(159613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006151428258272596, var=1.8383731639583567, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 2.7336083899052577"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(2.86778e+11,'s^-1'), n=-0.20998, w0=(1.183e+06,'J/mol'), E0=(161018,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007000260714869858, var=47.42592109938536, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R + Total Standard Deviation in ln(k): 13.82349346766583"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.7336083899052577""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.82349346766583""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.7336083899052577 +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.82349346766583 """, ) entry( index = 33, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", + kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(165825,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_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->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'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->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_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->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", - kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(145085,'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->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(7.17483e+06,'s^-1'), n=1.66626, w0=(1.0845e+06,'J/mol'), E0=(184882,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R + Total Standard Deviation in ln(k): 5.336822036500276"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.336822036500276""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.336822036500276 """, ) entry( index = 36, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(163318,'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->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(8.9437e+07,'s^-1'), n=1.20317, w0=(1.0845e+06,'J/mol'), E0=(168361,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.289085629588869e-05, var=0.0032978926118627083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 0.11523425074443258"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.11523425074443258""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.11523425074443258 """, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(148263,'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->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.26489e+09,'s^-1'), n=0.721231, w0=(1.0845e+06,'J/mol'), E0=(173168,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05463853673654339, var=3.498019671653633, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R + Total Standard Deviation in ln(k): 3.8867374747822776"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.8867374747822776""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.8867374747822776 """, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(171107,'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->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.63884e+10,'s^-1'), n=0.553788, w0=(1.0845e+06,'J/mol'), E0=(159149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0054573965212036946, var=1.5050092139275335, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 2.4730973283903155"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.4730973283903155""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->O_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.4730973283903155 """, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(1.5405e+21,'s^-1'), n=-3.24953, w0=(968000,'J/mol'), E0=(163723,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12977356299501228, var=2.998907670868144, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 3.797735031217385"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.797735031217385""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.797735031217385 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 40, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(7.30229e+08,'s^-1'), n=0.995367, w0=(1.183e+06,'J/mol'), E0=(138104,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9718999266707798, var=2.1443634364201256, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R - Total Standard Deviation in ln(k): 5.377622526546486"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.377622526546486""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.377622526546486 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 41, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O", - kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.47918e+17,'s^-1'), n=-2.02819, w0=(968000,'J/mol'), E0=(156988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11215013592975923, var=3.0170948703094664, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 3.763966312410604"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.763966312410604""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_7R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.763966312410604 """, ) entry( index = 42, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O", - kinetics = ArrheniusBM(A=(6.01185e+09,'s^-1'), n=0.754214, w0=(1.183e+06,'J/mol'), E0=(159151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09510809546145511, var=0.3875877430471234, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O - Total Standard Deviation in ln(k): 1.4870438652189866"""), + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", + kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(146892,'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->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O -Total Standard Deviation in ln(k): 1.4870438652189866""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O -Total Standard Deviation in ln(k): 1.4870438652189866 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(166826,'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->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_3R!H-inRing_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 44, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(9.86666e+06,'s^-1'), n=1.56749, w0=(1.183e+06,'J/mol'), E0=(173559,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017669062395274753, var=0.3308386397993182, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 1.1974896656222527"""), + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(150022,'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->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.1974896656222527""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.1974896656222527 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 45, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.01976e+11,'s^-1'), n=-0.0738756, w0=(1.183e+06,'J/mol'), E0=(160257,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0038772587838617587, var=47.426029943831864, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R - Total Standard Deviation in ln(k): 13.815662571697391"""), + label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(172708,'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->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.815662571697391""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.815662571697391 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 46, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O", - kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_5CO->O +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O", - kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(165353,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.47446e+08,'s^-1'), n=1.09592, w0=(1.183e+06,'J/mol'), E0=(138292,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 5.200082488575585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585 """, ) entry( index = 48, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", + kinetics = ArrheniusBM(A=(4.72256e+08,'s^-1'), n=1.05476, w0=(1.183e+06,'J/mol'), E0=(153718,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8089351856699499, var=2.4771942159743126, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 5.187774025217704"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 5.187774025217704""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 5.187774025217704 """, ) entry( index = 49, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(7.77656e+09,'s^-1'), n=0.762969, w0=(1.183e+06,'J/mol'), E0=(163796,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1381107593472458, var=0.05384276569539632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 0.8121915671689098"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.8121915671689098""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.8121915671689098 """, ) entry( index = 50, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 51, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(156860,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(2.55471e+06,'s^-1'), n=1.74582, w0=(1.183e+06,'J/mol'), E0=(172104,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06042635539233208, var=0.15875309730657372, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C + Total Standard Deviation in ln(k): 0.9505882960246963"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C +Total Standard Deviation in ln(k): 0.9505882960246963""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C +Total Standard Deviation in ln(k): 0.9505882960246963 """, ) entry( index = 52, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(2.01084e+12,'s^-1'), n=0.0883205, w0=(1.0845e+06,'J/mol'), E0=(183925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O - Total Standard Deviation in ln(k): 4.670580394351897"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(9.41708e+14,'s^-1'), n=-0.896351, w0=(1.183e+06,'J/mol'), E0=(201255,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.3172441301014085e-15, var=0.04558127893527205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 0.4280063799185306"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 4.670580394351897""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 0.4280063799185306""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 4.670580394351897 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 0.4280063799185306 """, ) entry( index = 53, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(9.58447e+09,'s^-1'), n=0.427548, w0=(1.0845e+06,'J/mol'), E0=(167154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O - Total Standard Deviation in ln(k): 7.581333161482922"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.7237e+13,'s^-1'), n=-0.218608, w0=(1.183e+06,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008485639854909011, var=0.595884305542138, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + Total Standard Deviation in ln(k): 1.5688467338498606"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 7.581333161482922""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5688467338498606""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 7.581333161482922 +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5688467338498606 """, ) entry( index = 54, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(2.6009e+07,'s^-1'), n=1.28561, w0=(1.0845e+06,'J/mol'), E0=(152714,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0072034781886713035, var=1.112822940211039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - Total Standard Deviation in ln(k): 2.1329027100545948"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125149,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 55, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(5.01614e+11,'s^-1'), n=0.272082, w0=(1.0845e+06,'J/mol'), E0=(164653,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0004677404420120619, var=2.2953718575893025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - Total Standard Deviation in ln(k): 3.038446033140682"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", + kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.038446033140682""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.038446033140682 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 56, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.84364e+21,'s^-1'), n=-3.37687, w0=(968000,'J/mol'), E0=(155107,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12158036022019265, var=4.26315521405602, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 4.4447369115914395"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.4447369115914395""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.4447369115914395 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 58, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(7.82163e+08,'s^-1'), n=0.989298, w0=(1.183e+06,'J/mol'), E0=(138899,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 5.200082488575585"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(158519,'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->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 59, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R", - kinetics = ArrheniusBM(A=(8.60674e+08,'s^-1'), n=0.975857, w0=(1.183e+06,'J/mol'), E0=(154165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.810653195545372, var=2.4765646224643563, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R - Total Standard Deviation in ln(k): 5.191689641779036"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(4.85194e+07,'s^-1'), n=1.12718, w0=(1.0845e+06,'J/mol'), E0=(163383,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 7.581333161482922"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R -Total Standard Deviation in ln(k): 5.191689641779036""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 7.581333161482922""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R -Total Standard Deviation in ln(k): 5.191689641779036 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 7.581333161482922 """, ) entry( index = 60, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.09881e+10,'s^-1'), n=0.632458, w0=(1.183e+06,'J/mol'), E0=(164532,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.140869378589362, var=0.05370776408169411, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.8185392257471298"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(1.86934e+11,'s^-1'), n=0.401442, w0=(1.0845e+06,'J/mol'), E0=(182171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 4.670580394351897"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8185392257471298""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 4.670580394351897""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8185392257471298 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 4.670580394351897 """, ) entry( index = 61, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(1.37571e+07,'s^-1'), n=1.37128, w0=(1.0845e+06,'J/mol'), E0=(152318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0072034781886713035, var=1.112822940211039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C + Total Standard Deviation in ln(k): 2.1329027100545948"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100545948""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100545948 """, ) entry( index = 62, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(4.72908e+06,'s^-1'), n=1.66491, w0=(1.183e+06,'J/mol'), E0=(172562,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.062098400931787215, var=0.15842678078199102, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 0.9539680653938947"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(1.35624e+13,'s^-1'), n=-0.218688, w0=(1.0845e+06,'J/mol'), E0=(165536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00045559036986736554, var=2.308582681294396, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C + Total Standard Deviation in ln(k): 3.0471433462500226"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9539680653938947""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.0471433462500226""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9539680653938947 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.0471433462500226 """, ) entry( index = 63, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(5.40789e+14,'s^-1'), n=-0.823434, w0=(1.183e+06,'J/mol'), E0=(200846,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.3172441301014085e-15, var=0.04558127893527205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 0.4280063799185306"""), + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(2.2474e+17,'s^-1'), n=-2.18683, w0=(968000,'J/mol'), E0=(148502,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10639571125003566, var=4.305704753171537, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 4.427189719338195"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.427189719338195""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306 +BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.427189719338195 """, ) entry( index = 64, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(6.72258e+12,'s^-1'), n=-0.0948649, w0=(1.183e+06,'J/mol'), E0=(172576,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0053888710926292245, var=0.5959934258564467, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - Total Standard Deviation in ln(k): 1.5612075953824893"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5612075953824893""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5612075953824893 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 65, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125149,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.16921e+13,'s^-1'), n=-0.324602, w0=(1.183e+06,'J/mol'), E0=(155605,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434024415, var=0.049410262461096775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 0.4471591044090268"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.4471591044090268""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.4471591044090268 """, ) entry( index = 66, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C", - kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(2.81965e+13,'s^-1'), n=-0.54761, w0=(1.183e+06,'J/mol'), E0=(142581,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.011656401367828983, var=1.7600602599389328, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 2.6889145927230276"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.6889145927230276""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.6889145927230276 """, ) entry( index = 67, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C", - kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.09597e+13,'s^-1'), n=-0.328822, w0=(1.183e+06,'J/mol'), E0=(160198,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 0.8101730807390738"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->O_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738 """, ) entry( index = 68, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C", - kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 69, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C", - kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.99592e+06,'s^-1'), n=1.77995, w0=(1.183e+06,'J/mol'), E0=(172186,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045572513486908654, var=0.10435748944687856, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing + Total Standard Deviation in ln(k): 0.7621216381393935"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7621216381393935""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->O_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7621216381393935 """, ) entry( index = 70, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(193178,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 71, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + kinetics = ArrheniusBM(A=(1.49982e+12,'s^-1'), n=0.105014, w0=(1.183e+06,'J/mol'), E0=(171575,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6694644050553874e-15, var=2.116729755416145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 2.9166861328622327"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622327""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622327 """, ) entry( index = 72, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(160247,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", + kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O", - kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(158672,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", + kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->O +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 74, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(1.34275e+16,'s^-1'), n=-2.11924, w0=(968000,'J/mol'), E0=(122130,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 2.5921468035711666"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", + kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 75, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", - kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", + kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 76, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.2598e+13,'s^-1'), n=-0.459377, w0=(1.183e+06,'J/mol'), E0=(156365,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434024415, var=0.049410262461096775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.4471591044090268"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 77, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.2699e+13,'s^-1'), n=-0.442692, w0=(1.183e+06,'J/mol'), E0=(141989,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008973758145679172, var=1.7601354275190648, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 2.682231075380441"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.682231075380441""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.682231075380441 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 78, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(2.4107e+13,'s^-1'), n=-0.432391, w0=(1.183e+06,'J/mol'), E0=(160784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 0.8101730807390738"""), + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(160428,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 79, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing + label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(162025,'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->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 80, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", - kinetics = ArrheniusBM(A=(3.93467e+06,'s^-1'), n=1.69077, w0=(1.183e+06,'J/mol'), E0=(172691,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.047594001962377265, var=0.10410275187919844, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - Total Standard Deviation in ln(k): 0.7664098514942174"""), + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(2.29826e+14,'s^-1'), n=-1.58523, w0=(968000,'J/mol'), E0=(118901,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 2.5921468035711666"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7664098514942174""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7664098514942174 +BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666 """, ) entry( index = 81, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(193178,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", + kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 82, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(6.26357e+11,'s^-1'), n=0.219784, w0=(1.183e+06,'J/mol'), E0=(170925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6694644050553874e-15, var=2.116729755416145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 2.9166861328622327"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327 +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", - kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!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->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->O_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing", - kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_7C-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 85, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(3.61437e+13,'s^-1'), n=-0.487071, w0=(1.183e+06,'J/mol'), E0=(151204,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + Total Standard Deviation in ln(k): 0.2616044249499389"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-4R!H-R_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389 """, ) entry( index = 86, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 87, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 88, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(8.84721e+12,'s^-1'), n=-0.302094, w0=(1.183e+06,'J/mol'), E0=(150154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - Total Standard Deviation in ln(k): 0.2616044249499389"""), + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", + kinetics = ArrheniusBM(A=(85171.3,'s^-1'), n=2.12989, w0=(1.183e+06,'J/mol'), E0=(165322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6638418747586526, var=1.1683510553150969, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R + Total Standard Deviation in ln(k): 3.8348683456525428"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8348683456525428""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389 +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8348683456525428 """, ) entry( index = 89, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'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->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 90, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 91, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", - kinetics = ArrheniusBM(A=(139248,'s^-1'), n=2.06526, w0=(1.183e+06,'J/mol'), E0=(165686,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6647699949854299, var=1.1672292911792304, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - Total Standard Deviation in ln(k): 3.8361597962833978"""), + label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8361597962833978""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8361597962833978 +BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 92, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 93, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 94, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 95, - label = "Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-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->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_Ext-2R!H-R_1BrClFINOPSSi->O_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 96, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 97, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 98, - label = "Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!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->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5R!H->N_1BrClFINOPSSi->O_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Retroene/training/dictionary.txt b/input/kinetics/families/Retroene/training/dictionary.txt index 5b7914d582..0e007e07a4 100644 --- a/input/kinetics/families/Retroene/training/dictionary.txt +++ b/input/kinetics/families/Retroene/training/dictionary.txt @@ -1960,26 +1960,6 @@ CHNO 3 *4 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} -C2H4N2O2-2 -1 *3 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {5,D} -3 *5 N u0 p1 c0 {5,S} {8,S} {9,S} -4 *1 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} {7,S} -7 H u0 p0 c0 {6,S} -8 *6 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CH3NO-2 -1 *3 O u0 p2 c0 {3,D} -2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 *6 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - C2H4N2O 1 *1 O u0 p2 c0 {5,D} 2 *3 N u0 p1 c0 {4,S} {5,S} {6,S} diff --git a/input/kinetics/families/Retroene/training/reactions.py b/input/kinetics/families/Retroene/training/reactions.py index a0d246c04a..d6da5dfbad 100644 --- a/input/kinetics/families/Retroene/training/reactions.py +++ b/input/kinetics/families/Retroene/training/reactions.py @@ -855,50 +855,33 @@ index = 65, label = "C2H4N2O2 <=> CH3NO + CHNO", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.3103e+06,'s^-1'), n=1.91844, Ea=(215.344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.14216, dn = +|- 0.101085, dEa = +|- 0.521248 kJ/mol"""), + kinetics = Arrhenius(A=(3.86302e+06,'s^-1'), n=1.81611, Ea=(228.248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.23831, dn = +|- 0.155918, dEa = +|- 0.803992 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r001085 <=> p001091_0 + p001091_1 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001091 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +All species include systematic conformer search and 1D rotor scans """, ) entry( index = 66, - label = "C2H4N2O2-2 <=> CH3NO-2 + CHNO", - degeneracy = 2.0, - kinetics = Arrhenius(A=(1.91827e+10,'s^-1'), n=0.736578, Ea=(60.3985,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14366, dn = +|- 0.0178114, dEa = +|- 0.0918447 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001689 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 67, label = "C2H4N2O <=> CH3NO + CHN", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.96843e+10,'s^-1'), n=0.78544, Ea=(151.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12608, dn = +|- 0.0157564, dEa = +|- 0.0812481 kJ/mol"""), + kinetics = Arrhenius(A=(9.54463e+09,'s^-1'), n=0.829688, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.298, dn = +|- 0.034609, dEa = +|- 0.178462 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r005588 <=> p005591_0 + p001091_1 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005591 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +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 be5da4f913..03d371347c 100644 --- a/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py +++ b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py @@ -83,6 +83,75 @@ entry( index = 1, + label = "p000049", + molecule = +""" +1 O u0 p2 c0 {6,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63265,0.0311299,1.5192e-06,-1.86464e-08,7.80231e-12,-7886.38,11.1185], Tmin=(10,'K'), Tmax=(1010.22,'K')), + NASAPolynomial(coeffs=[5.01781,0.0356248,-1.99727e-05,5.31518e-09,-5.47381e-13,-8675.47,1.9015], Tmin=(1010.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-65.6001,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 2, + label = "p000208", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81333,0.0204806,3.62902e-06,-1.57751e-08,6.56952e-12,-10720,9.23438], Tmin=(10,'K'), Tmax=(983.11,'K')), + NASAPolynomial(coeffs=[5.08542,0.0231528,-1.24222e-05,3.22948e-09,-3.28088e-13,-11349.4,1.1901], Tmin=(983.11,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-89.126,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 3, label = "p000314", molecule = """ @@ -115,7 +184,7 @@ ) entry( - index = 2, + index = 4, label = "p000399", molecule = """ @@ -148,7 +217,7 @@ ) entry( - index = 3, + index = 5, label = "p000401", molecule = """ @@ -181,7 +250,186 @@ ) entry( - index = 4, + index = 6, + label = "p000634", + molecule = +""" +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {11,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 {1,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83886,0.0139251,0.000191255,-6.59717e-07,6.99288e-10,11212.2,10.4675], Tmin=(10,'K'), Tmax=(310.255,'K')), + NASAPolynomial(coeffs=[3.36206,0.0394479,-2.58155e-05,8.00429e-09,-9.4812e-13,11148.5,10.7069], Tmin=(310.255,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.2547,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 7, + label = "p000721", + molecule = +""" +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80596,0.0145653,0.000179922,-5.26243e-07,4.55672e-10,5604.76,10.3639], Tmin=(10,'K'), Tmax=(396.315,'K')), + NASAPolynomial(coeffs=[4.37112,0.0387071,-2.44151e-05,7.50698e-09,-8.9093e-13,5325.58,5.20332], Tmin=(396.315,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (46.6098,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 8, + label = "p000726", + molecule = +""" +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79047,0.0134968,0.000172855,-4.23838e-07,2.98893e-10,8411.79,10.4369], Tmin=(10,'K'), Tmax=(501.479,'K')), + NASAPolynomial(coeffs=[6.25923,0.036542,-2.39093e-05,7.68141e-09,-9.49864e-13,7626.81,-5.12745], Tmin=(501.479,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (69.887,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 9, + label = "p000744", + molecule = +""" +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u0 p0 c0 {2,T} {3,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 {5,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86044,0.0145339,0.000207876,-9.15058e-07,1.28653e-09,-2838.79,11.247], Tmin=(10,'K'), Tmax=(224.356,'K')), + NASAPolynomial(coeffs=[3.22672,0.037547,-2.43061e-05,7.59276e-09,-9.09665e-13,-2839.84,12.7002], Tmin=(224.356,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-23.5639,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 10, + label = "p000813", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,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 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90723,0.0359907,-7.07218e-06,-9.51471e-09,4.13273e-12,-46353.2,8.70544], Tmin=(10,'K'), Tmax=(1260.14,'K')), + NASAPolynomial(coeffs=[13.2832,0.0222572,-9.80344e-06,2.02375e-09,-1.58842e-13,-49988.8,-43.7455], Tmin=(1260.14,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-385.336,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (291.007,'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 = 11, label = "p000842", molecule = """ @@ -217,7 +465,43 @@ ) entry( - index = 5, + index = 12, + label = "p001050", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {11,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 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62708,0.0349892,-1.38434e-05,-1.85582e-09,1.91845e-12,-16444.3,10.5772], Tmin=(10,'K'), Tmax=(1154.87,'K')), + NASAPolynomial(coeffs=[7.34748,0.0288117,-1.4533e-05,3.57203e-09,-3.45359e-13,-17751,-9.8441], Tmin=(1154.87,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-136.75,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 13, label = "p001085", molecule = """ @@ -251,7 +535,7 @@ ) entry( - index = 6, + index = 14, label = "p001088", molecule = """ @@ -285,7 +569,7 @@ ) entry( - index = 7, + index = 15, label = "p001089", molecule = """ @@ -319,29 +603,25 @@ ) entry( - index = 8, - label = "p001235", + index = 16, + label = "p001091_0", 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} {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} +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.98565,0.000809807,2.38288e-05,-4.13856e-08,2.21924e-11,-15775.5,4.98696], Tmin=(10,'K'), Tmax=(587.751,'K')), + NASAPolynomial(coeffs=[3.21484,0.00929968,-6.11737e-06,1.97211e-09,-2.44116e-13,-15740.9,7.81935], Tmin=(587.751,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (484.404,'kJ/mol'), + E0 = (-131.172,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (178.761,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -351,29 +631,27 @@ ) entry( - index = 9, - label = "p001958", + index = 17, + label = "p001091_1", molecule = """ -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} +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[4.03412,-0.00275045,5.5691e-05,-8.33609e-08,3.96279e-11,-17161.3,7.11129], Tmin=(10,'K'), Tmax=(659.917,'K')), + NASAPolynomial(coeffs=[1.85443,0.01866,-1.16107e-05,3.45518e-09,-3.93126e-13,-17052.1,15.3685], Tmin=(659.917,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-333.124,'kJ/mol'), + E0 = (-142.687,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (174.604,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -383,28 +661,34 @@ ) entry( - index = 10, - label = "p002513", + index = 18, + label = "p001147", molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {6,D} -3 N u0 p0 c+1 {5,D} {6,S} {7,S} -4 N u0 p2 c-1 {1,S} {6,S} -5 N u0 p1 c0 {1,S} {3,D} -6 C u0 p0 c0 {2,D} {3,S} {4,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.09657,-0.00907939,0.000135813,-2.38726e-07,1.32296e-10,19122.4,9.71784], Tmin=(10,'K'), Tmax=(593.188,'K')), - NASAPolynomial(coeffs=[2.40613,0.0272365,-1.9027e-05,6.10616e-09,-7.33056e-13,18884.5,13.2953], Tmin=(593.188,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.65306,0.0315714,-4.7653e-06,-8.32774e-09,3.49633e-12,-24168.8,10.2154], Tmin=(10,'K'), Tmax=(1158.43,'K')), + NASAPolynomial(coeffs=[5.6154,0.0324883,-1.59135e-05,3.8204e-09,-3.6245e-13,-25139.6,-1.7682], Tmin=(1158.43,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (158.977,'kJ/mol'), + E0 = (-200.977,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -414,28 +698,29 @@ ) entry( - index = 11, - label = "p002774", + index = 19, + label = "p001169", 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 {4,S} {7,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} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.94233,0.00322041,0.000105484,-2.14975e-07,1.33819e-10,-31718.4,9.45332], Tmin=(10,'K'), Tmax=(523.115,'K')), + NASAPolynomial(coeffs=[2.43759,0.031122,-2.15359e-05,6.81512e-09,-8.09867e-13,-31785.3,13.5936], Tmin=(523.115,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (272.157,'kJ/mol'), + E0 = (-263.746,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (153.818,'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 = @@ -445,27 +730,27 @@ ) entry( - index = 12, - label = "p003183", + index = 20, + label = "p001235", molecule = """ -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} +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=[3.92139,0.00449384,9.2293e-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')), + 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 = (90.3914,'kJ/mol'), + E0 = (484.404,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), CpInf = (178.761,'J/(mol*K)'), ), @@ -477,33 +762,36 @@ ) entry( - index = 13, - label = "p003454", + index = 21, + label = "p001357", 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} -8 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {6,S} {15,S} +2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,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} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.88185,0.0101296,0.00026352,-8.24169e-07,8.42998e-10,-27192.1,10.3398], Tmin=(10,'K'), Tmax=(295.269,'K')), + NASAPolynomial(coeffs=[1.65322,0.0545043,-3.39624e-05,1.01821e-08,-1.17885e-12,-27122.4,17.326], Tmin=(295.269,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-18.4335,'kJ/mol'), + E0 = (-226.057,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (274.378,'J/(mol*K)'), + CpInf = (340.893,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -513,29 +801,35 @@ ) entry( - index = 14, - label = "p004006", + index = 22, + label = "p001387", molecule = """ -1 O u0 p3 c-1 {6,S} -2 N u0 p0 c+1 {5,D} {6,S} {7,S} -3 N u0 p1 c0 {4,S} {5,S} {8,S} -4 N u0 p1 c0 {3,S} {6,D} -5 N u0 p1 c0 {2,D} {3,S} -6 C u0 p0 c0 {1,S} {2,S} {4,D} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.10691,-0.00968671,0.000141912,-2.42133e-07,1.31199e-10,21199.9,9.69375], Tmin=(10,'K'), Tmax=(598.956,'K')), - NASAPolynomial(coeffs=[1.63057,0.0310738,-2.083e-05,6.52701e-09,-7.71966e-13,21062,16.7443], Tmin=(598.956,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.85754,0.00856986,0.000169806,-3.43926e-07,2.10051e-10,-9429.2,10.4147], Tmin=(10,'K'), Tmax=(545.135,'K')), + NASAPolynomial(coeffs=[2.44471,0.0505768,-3.28419e-05,1.03712e-08,-1.25827e-12,-9745.29,12.0616], Tmin=(545.135,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (176.254,'kJ/mol'), + E0 = (-78.4517,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -545,29 +839,35 @@ ) entry( - index = 15, - label = "p004007", + index = 23, + label = "p001388", molecule = """ -1 O u0 p2 c0 {6,D} -2 N u0 p1 c0 {3,S} {6,S} {7,S} -3 N u0 p1 c0 {2,S} {4,S} {8,S} -4 N u0 p1 c0 {3,S} {5,D} -5 N u0 p1 c0 {4,D} {6,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {6,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.08633,-0.00876052,0.000151467,-2.77042e-07,1.60533e-10,24999.5,9.7236], Tmin=(10,'K'), Tmax=(563.232,'K')), - NASAPolynomial(coeffs=[2.12198,0.0305244,-2.06272e-05,6.51774e-09,-7.77103e-13,24819,14.5055], Tmin=(563.232,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.86246,0.00881132,0.000178944,-3.89233e-07,2.58997e-10,-4839.64,10.6522], Tmin=(10,'K'), Tmax=(492.332,'K')), + NASAPolynomial(coeffs=[2.08613,0.0506836,-3.22323e-05,9.92755e-09,-1.17592e-12,-4997.29,14.5858], Tmin=(492.332,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (207.838,'kJ/mol'), + E0 = (-40.2735,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -577,30 +877,32 @@ ) entry( - index = 16, - label = "p004142", + index = 24, + label = "p001614", 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 {6,S} {11,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {4,D} {8,S} +7 H u0 p0 c0 {4,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 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.72702,0.0224947,0.000134371,-4.47717e-07,4.13474e-10,-39632.5,10.3516], Tmin=(10,'K'), Tmax=(381.842,'K')), + NASAPolynomial(coeffs=[4.78479,0.0372583,-2.51495e-05,8.04806e-09,-9.77345e-13,-39901.7,3.7998], Tmin=(381.842,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (487.333,'kJ/mol'), + E0 = (-329.508,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (203.705,'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 = @@ -610,31 +912,32 @@ ) entry( - index = 17, - label = "p004295", + index = 25, + label = "p001615", molecule = """ -1 O u0 p2 c0 {4,D} -2 N u0 p1 c0 {4,S} {5,S} {7,S} -3 N u0 p1 c0 {4,S} {6,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {8,S} -6 C u0 p0 c0 {3,S} {5,D} {9,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {2,D} {5,S} {8,S} +7 H u0 p0 c0 {5,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 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.94212,0.00327142,0.000103808,-1.79634e-07,9.58448e-11,-12872.5,8.41273], Tmin=(10,'K'), Tmax=(582.737,'K')), - NASAPolynomial(coeffs=[0.0763484,0.0423709,-2.91775e-05,9.50459e-09,-1.17035e-12,-12635.3,23.1448], Tmin=(582.737,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.858,0.00968688,0.000155078,-3.88805e-07,2.93332e-10,-41383.7,10.2394], Tmin=(10,'K'), Tmax=(450.972,'K')), + NASAPolynomial(coeffs=[4.14523,0.0347414,-2.00658e-05,5.82841e-09,-6.74665e-13,-41690.3,5.97052], Tmin=(450.972,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-107.054,'kJ/mol'), + E0 = (-344.1,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'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 = @@ -644,29 +947,32 @@ ) entry( - index = 18, - label = "p004717", + index = 26, + label = "p001627", molecule = """ -1 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {1,S} {5,S} {7,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} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,S} {10,S} +3 N u0 p1 c0 {6,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.08042,-0.00779049,0.000138331,-2.43168e-07,1.3531e-10,-10427.9,9.73178], Tmin=(10,'K'), Tmax=(583.22,'K')), - NASAPolynomial(coeffs=[1.78109,0.0310328,-2.08113e-05,6.51853e-09,-7.71045e-13,-10551.8,16.2237], Tmin=(583.22,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.91608,0.00487646,0.000129902,-2.40017e-07,1.35521e-10,-24978.8,10.4281], Tmin=(10,'K'), Tmax=(564.273,'K')), + NASAPolynomial(coeffs=[0.501141,0.0476099,-3.29423e-05,1.05596e-08,-1.27439e-12,-24888.3,22.3357], Tmin=(564.273,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-86.7186,'kJ/mol'), + E0 = (-207.721,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -676,29 +982,29 @@ ) entry( - index = 19, - label = "p004719", + index = 27, + label = "p001958", molecule = """ -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p3 c-1 {5,S} -3 N u0 p0 c+1 {5,S} {6,D} {7,S} -4 N u0 p1 c0 {1,S} {5,D} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 C u0 p0 c0 {1,S} {3,D} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,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=[4.11098,-0.0107656,0.000160722,-2.8983e-07,1.65966e-10,-5405.64,9.752], Tmin=(10,'K'), Tmax=(570.433,'K')), - NASAPolynomial(coeffs=[2.04089,0.0310762,-2.11601e-05,6.71421e-09,-8.02345e-13,-5614.05,14.68], Tmin=(570.433,'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 = (-44.964,'kJ/mol'), + E0 = (-333.124,'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 = @@ -708,32 +1014,34 @@ ) entry( - index = 20, - label = "p004749", + index = 28, + label = "p002203", 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} {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} +1 O u0 p2 c0 {6,S} {13,S} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +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} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.82764,0.0125963,0.000188724,-5.1754e-07,4.28856e-10,4508.76,10.2277], Tmin=(10,'K'), Tmax=(406.756,'K')), + NASAPolynomial(coeffs=[3.77374,0.0419153,-2.55621e-05,7.67524e-09,-8.97285e-13,4274.99,7.51173], Tmin=(406.756,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-108.299,'kJ/mol'), + E0 = (37.4913,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (245.277,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -743,29 +1051,34 @@ ) entry( - index = 21, - label = "p005032", + index = 29, + label = "p002204", 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 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,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 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""", thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.86782,0.00750574,0.000152415,-2.86946e-07,1.61025e-10,-1164.11,10.1179], Tmin=(10,'K'), Tmax=(596.695,'K')), + NASAPolynomial(coeffs=[2.2463,0.0501745,-3.47846e-05,1.15167e-08,-1.44251e-12,-1536.69,12.3599], Tmin=(596.695,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-275.014,'kJ/mol'), + E0 = (-9.73776,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (174.604,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -775,30 +1088,34 @@ ) entry( - index = 22, - label = "p005102", + index = 30, + label = "p002312", molecule = """ -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {3,S} {5,S} {7,S} -3 N u0 p1 c0 {2,S} {4,S} {8,S} -4 N u0 p1 c0 {3,S} {6,D} -5 C u0 p0 c0 {1,D} {2,S} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {9,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {6,S} {13,S} +2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.10625,-0.010297,0.000165783,-2.95888e-07,1.68331e-10,14198.6,9.76357], Tmin=(10,'K'), Tmax=(568.519,'K')), - NASAPolynomial(coeffs=[1.43938,0.0348626,-2.30121e-05,7.16751e-09,-8.46661e-13,14075.2,17.372], Tmin=(568.519,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.89827,0.00614791,0.000156893,-3.05477e-07,1.83212e-10,-6980.98,10.1325], Tmin=(10,'K'), Tmax=(531.611,'K')), + NASAPolynomial(coeffs=[0.578424,0.0526025,-3.4778e-05,1.08762e-08,-1.29424e-12,-6931.46,21.1971], Tmin=(531.611,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (118.035,'kJ/mol'), + E0 = (-58.0801,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -808,31 +1125,28 @@ ) entry( - index = 23, - label = "p005432", + index = 31, + label = "p002513", 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 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {5,D} {6,S} {7,S} +4 N u0 p2 c-1 {1,S} {6,S} +5 N u0 p1 c0 {1,S} {3,D} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[4.09657,-0.00907939,0.000135813,-2.38726e-07,1.32296e-10,19122.4,9.71784], Tmin=(10,'K'), Tmax=(593.188,'K')), + NASAPolynomial(coeffs=[2.40613,0.0272365,-1.9027e-05,6.10616e-09,-7.33056e-13,18884.5,13.2953], Tmin=(593.188,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-348.437,'kJ/mol'), + E0 = (158.977,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (220.334,'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 = @@ -842,31 +1156,31 @@ ) entry( - index = 24, - label = "p005546", + index = 32, + label = "p002594", molecule = """ -1 O u0 p2 c0 {4,D} -2 N u0 p1 c0 {3,S} {4,S} {7,S} -3 N u0 p1 c0 {2,S} {5,S} {8,S} -4 C u0 p0 c0 {1,D} {2,S} {6,S} -5 C u0 p0 c0 {3,S} {6,D} {9,S} -6 C u0 p0 c0 {4,S} {5,D} {10,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.13036,-0.0123963,0.000187244,-3.31879e-07,1.88303e-10,2393.39,9.79119], Tmin=(10,'K'), Tmax=(567.709,'K')), - NASAPolynomial(coeffs=[0.931998,0.0391285,-2.54905e-05,7.8851e-09,-9.27888e-13,2289.38,19.2963], Tmin=(567.709,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.9103,0.00575796,0.000122298,-2.62827e-07,1.7312e-10,-41720.2,10.2154], Tmin=(10,'K'), Tmax=(490.434,'K')), + NASAPolynomial(coeffs=[2.19959,0.0367526,-2.46225e-05,7.74213e-09,-9.2073e-13,-41757.4,15.1603], Tmin=(490.434,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (19.8809,'kJ/mol'), + E0 = (-346.904,'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 = @@ -876,30 +1190,32 @@ ) entry( - index = 25, - label = "p005588", + index = 33, + label = "p002675", molecule = """ -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} +1 O u0 p2 c0 {5,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.91425,0.00491787,0.000118211,-2.17517e-07,1.21734e-10,1003.28,9.06703], Tmin=(10,'K'), Tmax=(580.799,'K')), + NASAPolynomial(coeffs=[1.48157,0.0415479,-2.77244e-05,8.91584e-09,-1.0942e-12,950.621,16.5956], Tmin=(580.799,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-59.5727,'kJ/mol'), + E0 = (8.30413,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (199.547,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -909,29 +1225,32 @@ ) entry( - index = 26, - label = "p005763", + index = 34, + label = "p002689", 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} +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {2,T} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,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')), + NASAPolynomial(coeffs=[3.82036,0.0189417,0.000221985,-1.14186e-06,1.76217e-09,-3680.95,10.2873], Tmin=(10,'K'), Tmax=(222.234,'K')), + NASAPolynomial(coeffs=[4.11775,0.0342765,-2.11515e-05,6.38507e-09,-7.47089e-13,-3745.25,8.15052], Tmin=(222.234,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (270.018,'kJ/mol'), + E0 = (-30.5603,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (178.761,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -941,29 +1260,30 @@ ) entry( - index = 27, - label = "p005826", + index = 35, + label = "p002760", molecule = """ -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 {3,S} +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.91878,0.00553418,9.26815e-05,-1.86784e-07,1.21047e-10,-33219.5,9.29758], Tmin=(10,'K'), Tmax=(396.506,'K')), + NASAPolynomial(coeffs=[0.910002,0.0358871,-2.2145e-05,6.28032e-09,-6.80819e-13,-32980.9,21.0299], Tmin=(396.506,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-188.542,'kJ/mol'), + E0 = (-276.226,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (174.604,'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 = @@ -973,31 +1293,28 @@ ) entry( - index = 28, - label = "p007269", + index = 36, + label = "p002774", 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} +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=[3.81129,0.0125028,0.000153033,-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')), + 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 = (633.219,'kJ/mol'), + E0 = (272.157,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (228.648,'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 = @@ -1007,31 +1324,33 @@ ) entry( - index = 29, - label = "p007945", + index = 37, + label = "p002801", molecule = """ -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {7,S} {8,S} -3 N u0 p1 c0 {4,S} {6,D} -4 N u0 p1 c0 {3,S} {7,D} -5 C u0 p0 c0 {1,D} {2,S} {6,S} -6 C u0 p0 c0 {3,D} {5,S} {9,S} -7 C u0 p0 c0 {2,S} {4,D} {10,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +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} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.94087,0.00338192,0.000109386,-1.91888e-07,1.03994e-10,12268.1,10.164], Tmin=(10,'K'), Tmax=(570.3,'K')), - NASAPolynomial(coeffs=[-0.0951325,0.0441247,-3.04821e-05,9.8469e-09,-1.19947e-12,12526.3,25.5959], Tmin=(570.3,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.86044,0.0151987,0.000330194,-1.80935e-06,3.07654e-09,-16645.6,9.69766], Tmin=(10,'K'), Tmax=(199.852,'K')), + NASAPolynomial(coeffs=[4.09868,0.0361854,-2.06257e-05,5.73488e-09,-6.23456e-13,-16706.6,7.64512], Tmin=(199.852,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (101.976,'kJ/mol'), + E0 = (-138.241,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (232.805,'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 = @@ -1041,34 +1360,30 @@ ) entry( - index = 30, - label = "p008828", + index = 38, + label = "p002874", molecule = """ -1 O u0 p2 c0 {7,D} -2 N u0 p1 c0 {3,S} {5,S} {13,S} -3 N u0 p1 c0 {2,S} {7,S} {12,S} -4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {11,S} -7 C u0 p0 c0 {1,D} {3,S} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.9144,0.0053403,0.000153976,-3.05374e-07,1.89912e-10,-3569.97,11.3176], Tmin=(10,'K'), Tmax=(500.057,'K')), - NASAPolynomial(coeffs=[0.338625,0.0506842,-3.22579e-05,9.85772e-09,-1.15629e-12,-3421.66,23.9977], Tmin=(500.057,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.86792,0.0084503,0.00011779,-2.79503e-07,1.93169e-10,12258,9.19808], Tmin=(10,'K'), Tmax=(504.792,'K')), + NASAPolynomial(coeffs=[4.95457,0.026928,-1.76106e-05,5.62279e-09,-6.89654e-13,11803.2,1.27999], Tmin=(504.792,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-29.7079,'kJ/mol'), + E0 = (101.884,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (303.478,'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 = @@ -1078,33 +1393,33 @@ ) entry( - index = 31, - label = "p009513", + index = 39, + label = "p002881", molecule = """ -1 O u0 p2 c0 {6,S} {7,S} -2 O u0 p2 c0 {7,D} -3 N u0 p1 c0 {5,S} {7,S} {11,S} -4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {4,S} {6,D} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 C u0 p0 c0 {1,S} {2,D} {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.87221,0.0095011,0.000138178,-3.05118e-07,2.07869e-10,-36800.1,10.6838], Tmin=(10,'K'), Tmax=(464.216,'K')), - NASAPolynomial(coeffs=[1.56818,0.0452889,-2.89505e-05,8.8418e-09,-1.03376e-12,-36757.9,18.182], Tmin=(464.216,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.69017,0.0225328,5.08911e-05,-1.12327e-07,6.89656e-11,-39468.1,10.8486], Tmin=(10,'K'), Tmax=(427.27,'K')), + NASAPolynomial(coeffs=[1.36919,0.0442611,-2.5389e-05,6.69167e-09,-6.72742e-13,-39269.8,20.0724], Tmin=(427.27,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-305.991,'kJ/mol'), + E0 = (-328.233,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (278.535,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1114,34 +1429,31 @@ ) entry( - index = 32, - label = "p010419", + index = 40, + label = "p003070", molecule = """ -1 O u0 p2 c0 {7,D} -2 N u0 p1 c0 {5,S} {7,S} {13,S} -3 N u0 p1 c0 {6,S} {7,S} {12,S} -4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {4,S} {6,D} -6 C u0 p0 c0 {3,S} {5,D} {11,S} -7 C u0 p0 c0 {1,D} {2,S} {3,S} +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,T} {4,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.8763,0.00907103,0.000167954,-3.96278e-07,2.93654e-10,-18030.6,10.6775], Tmin=(10,'K'), Tmax=(421.203,'K')), - NASAPolynomial(coeffs=[1.39064,0.0488014,-3.09602e-05,9.44747e-09,-1.10672e-12,-17964.3,18.8222], Tmin=(421.203,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.85817,0.00996158,0.000148892,-3.91546e-07,3.07498e-10,-6652.54,10.5691], Tmin=(10,'K'), Tmax=(432.843,'K')), + NASAPolynomial(coeffs=[4.0374,0.0337178,-2.15e-05,6.53263e-09,-7.662e-13,-6906.11,7.10456], Tmin=(432.843,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-149.919,'kJ/mol'), + E0 = (-55.3208,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (303.478,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1151,32 +1463,29 @@ ) entry( - index = 33, - label = "p011443", + index = 41, + label = "p003183", molecule = """ -1 O u0 p2 c0 {7,D} -2 N u0 p1 c0 {6,S} {7,S} {8,S} -3 N u0 p1 c0 {5,S} {7,S} {9,S} -4 N u0 p1 c0 {6,S} {10,S} {11,S} -5 N u0 p1 c0 {3,S} {6,D} -6 C u0 p0 c0 {2,S} {4,S} {5,D} -7 C u0 p0 c0 {1,D} {2,S} {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,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=[3.85954,0.00890907,0.000147401,-3.30894e-07,2.2109e-10,-5241.36,11.1283], Tmin=(10,'K'), Tmax=(507.172,'K')), - NASAPolynomial(coeffs=[3.70601,0.0387889,-2.5762e-05,8.18029e-09,-9.89393e-13,-5594.5,8.12972], Tmin=(507.172,'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 = (-43.6181,'kJ/mol'), + E0 = (90.3914,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (253.591,'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 = @@ -1186,32 +1495,31 @@ ) entry( - index = 34, - label = "p011506", + index = 42, + label = "p003195", 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} +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 C u0 p0 c0 {3,D} {4,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.91369,0.0073615,0.000189066,-6.19452e-07,6.54015e-10,-52568.8,10.8658], Tmin=(10,'K'), Tmax=(298.063,'K')), + NASAPolynomial(coeffs=[2.85217,0.0353819,-2.12683e-05,6.0461e-09,-6.68696e-13,-52566.7,13.6757], Tmin=(298.063,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-9.71276,'kJ/mol'), + E0 = (-437.062,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (257.749,'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 = @@ -1221,33 +1529,29 @@ ) entry( - index = 35, - label = "p011937", + index = 43, + label = "p003323", molecule = """ -1 O u0 p2 c0 {7,D} -2 N u0 p1 c0 {5,S} {7,S} {10,S} -3 N u0 p1 c0 {6,S} {7,S} {9,S} -4 N u0 p1 c0 {5,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {4,S} {6,D} -6 C u0 p0 c0 {3,S} {5,D} {8,S} -7 C u0 p0 c0 {1,D} {2,S} {3,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.85694,0.00927896,0.000160381,-3.65786e-07,2.51062e-10,-11389.5,11.5195], Tmin=(10,'K'), Tmax=(488.227,'K')), - NASAPolynomial(coeffs=[3.26256,0.0422679,-2.73641e-05,8.54373e-09,-1.02191e-12,-11666.6,10.5288], Tmin=(488.227,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.88496,0.00897189,9.54324e-05,-2.63293e-07,2.1839e-10,-642.782,8.99471], Tmin=(10,'K'), Tmax=(398.048,'K')), + NASAPolynomial(coeffs=[3.43636,0.0261666,-1.7173e-05,5.37551e-09,-6.41803e-13,-707.576,9.48319], Tmin=(398.048,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-94.7307,'kJ/mol'), + E0 = (-5.34073,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (278.535,'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 = @@ -1257,30 +1561,32 @@ ) entry( - index = 36, - label = "r000017", + index = 44, + label = "p003344", molecule = """ -1 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {4,S} {5,S} {7,S} -3 N u0 p1 c0 {5,D} {6,S} -4 N u0 p1 c0 {2,S} {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {3,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} +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {5,S} {9,S} {10,S} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.0803,-0.00732929,0.000143859,-2.38332e-07,1.23504e-10,-1052.96,9.63266], Tmin=(10,'K'), Tmax=(629.654,'K')), - NASAPolynomial(coeffs=[1.2622,0.0371665,-2.54934e-05,8.0517e-09,-9.53182e-13,-1225.24,17.7386], Tmin=(629.654,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.93375,0.00753724,0.000315939,-1.88131e-06,3.99066e-09,-22602.1,8.71993], Tmin=(10,'K'), Tmax=(118.139,'K')), + NASAPolynomial(coeffs=[3.15661,0.0338523,-1.82138e-05,4.51698e-09,-4.22639e-13,-22583.7,10.8092], Tmin=(118.139,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-8.76833,'kJ/mol'), + E0 = (-186.665,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (203.705,'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 = @@ -1290,30 +1596,32 @@ ) entry( - index = 37, - label = "r000314", + index = 45, + label = "p003346", molecule = """ -1 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {9,S} -3 N u0 p1 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,S} {3,D} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {7,S} -6 C u0 p0 c0 {1,S} {5,D} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {4,S} {5,S} {9,S} +3 N u0 p1 c0 {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.14314,-0.012772,0.000180682,-3.07049e-07,1.63711e-10,-13839.9,9.74514], Tmin=(10,'K'), Tmax=(620.774,'K')), - NASAPolynomial(coeffs=[2.06582,0.0366733,-2.59275e-05,8.40936e-09,-1.01588e-12,-14276.8,13.1803], Tmin=(620.774,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.72914,0.0209959,3.3901e-05,-7.49023e-08,4.28295e-11,-22643.5,10.1494], Tmin=(10,'K'), Tmax=(467.895,'K')), + NASAPolynomial(coeffs=[1.64191,0.0388395,-2.33029e-05,6.60325e-09,-7.1962e-13,-22448.2,18.6338], Tmin=(467.895,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-115.088,'kJ/mol'), + E0 = (-188.314,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (203.705,'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 = @@ -1323,30 +1631,28 @@ ) entry( - index = 38, - label = "r000399", + index = 46, + label = "p003348", molecule = """ -1 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {3,S} {6,S} {7,S} -3 N u0 p1 c0 {2,S} {5,D} -4 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {1,S} {3,D} {4,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 {1,S} +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.94235,0.00320109,9.25409e-05,-1.59438e-07,8.37365e-11,-701.018,9.51065], Tmin=(10,'K'), Tmax=(601.582,'K')), - NASAPolynomial(coeffs=[0.616382,0.0382592,-2.71471e-05,8.96348e-09,-1.10926e-12,-535.058,21.9197], Tmin=(601.582,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.96458,0.00201312,5.8329e-05,-1.02463e-07,5.55792e-11,-16471.7,6.25516], Tmin=(10,'K'), Tmax=(582.088,'K')), + NASAPolynomial(coeffs=[2.1722,0.0223264,-1.46231e-05,4.68929e-09,-5.77452e-13,-16398.5,12.7688], Tmin=(582.088,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-5.85576,'kJ/mol'), + E0 = (-136.97,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (203.705,'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 = @@ -1356,33 +1662,32 @@ ) entry( - index = 39, - label = "r000842", + index = 47, + label = "p003431", molecule = """ -1 O u0 p2 c0 {2,S} {12,S} -2 N u0 p1 c0 {1,S} {5,D} -3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +1 O u0 p2 c0 {6,S} {11,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} 5 C u0 p0 c0 {2,D} {3,S} {4,S} -6 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,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} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.78182,0.0200174,3.34314e-05,-5.56058e-08,2.29537e-11,-9877.45,10.0198], Tmin=(10,'K'), Tmax=(836.558,'K')), - NASAPolynomial(coeffs=[2.29376,0.0391789,-2.25263e-05,6.20113e-09,-6.61012e-13,-10050,14.4139], Tmin=(836.558,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.91064,0.0237174,1.73272e-05,-3.43609e-08,1.31223e-11,-39980.3,10.8451], Tmin=(10,'K'), Tmax=(1023.99,'K')), + NASAPolynomial(coeffs=[7.32512,0.0282348,-1.54454e-05,4.00383e-09,-4.01477e-13,-41615.7,-10.2796], Tmin=(1023.99,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-82.1344,'kJ/mol'), + E0 = (-332.347,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (270.22,'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 = @@ -1392,31 +1697,34 @@ ) entry( - index = 40, - label = "r001085", + index = 48, + label = "p003437", molecule = """ -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} +1 O u0 p2 c0 {6,S} {12,S} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.87031,0.0162902,6.72365e-05,-1.03494e-07,4.41068e-11,-12355.7,10.2333], Tmin=(10,'K'), Tmax=(796.601,'K')), + NASAPolynomial(coeffs=[1.94139,0.0462748,-2.74475e-05,7.73435e-09,-8.39351e-13,-12692.4,15.058], Tmin=(796.601,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-403.385,'kJ/mol'), + E0 = (-102.714,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (220.334,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1426,29 +1734,34 @@ ) entry( - index = 41, - label = "r001235", + index = 49, + label = "p003440", 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} {13,S} +2 N u0 p1 c0 {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {2,S} {5,D} +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} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.84221,0.0107492,0.00017705,-4.24284e-07,3.08195e-10,-363.607,11.2834], Tmin=(10,'K'), Tmax=(456.254,'K')), + NASAPolynomial(coeffs=[2.85792,0.0466002,-3.031e-05,9.47233e-09,-1.13027e-12,-557.124,12.1546], Tmin=(456.254,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (207.791,'kJ/mol'), + E0 = (-3.04447,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1458,29 +1771,3820 @@ ) entry( - index = 42, - label = "r001958", + index = 50, + label = "p003454", 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} -""", - thermo = NASA( - polynomials = [ - 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')), +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=[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 = (-18.4335,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 51, + label = "p003718", + molecule = +""" +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81777,0.0189526,0.000239308,-1.12816e-06,1.6444e-09,6587.54,10.3937], Tmin=(10,'K'), Tmax=(226.98,'K')), + NASAPolynomial(coeffs=[3.63445,0.0406158,-2.56677e-05,7.88671e-09,-9.34435e-13,6548.38,9.96025], Tmin=(226.98,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (54.8133,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'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 = 52, + label = "p003937", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 C u0 p0 c0 {3,T} {4,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 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8793,0.0123597,0.00024728,-1.16525e-06,1.73112e-09,-1348.66,10.3028], Tmin=(10,'K'), Tmax=(220.963,'K')), + NASAPolynomial(coeffs=[3.62058,0.034557,-2.22982e-05,6.79804e-09,-7.92977e-13,-1379.98,10.1929], Tmin=(220.963,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-11.1718,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 53, + label = "p003958", + molecule = +""" +1 O u0 p2 c0 {6,S} {15,S} +2 N u0 p1 c0 {4,S} {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,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} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4651,0.0589936,-0.000198921,5.80714e-07,-5.66297e-10,-25575.5,10.807], Tmin=(10,'K'), Tmax=(377.465,'K')), + NASAPolynomial(coeffs=[-0.306317,0.0585795,-3.68106e-05,1.09918e-08,-1.25752e-12,-25003.1,29.138], Tmin=(377.465,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-212.671,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'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 = 54, + label = "p004006", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p0 c+1 {4,S} {5,D} {8,S} +4 N u0 p2 c-1 {3,S} {6,S} +5 N u0 p1 c0 {2,S} {3,D} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.10691,-0.00968671,0.000141912,-2.42133e-07,1.31199e-10,21199.9,9.69375], Tmin=(10,'K'), Tmax=(598.956,'K')), + NASAPolynomial(coeffs=[1.63057,0.0310738,-2.083e-05,6.52701e-09,-7.71966e-13,21062,16.7443], Tmin=(598.956,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (176.254,'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 = 55, + label = "p004007", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08633,-0.00876052,0.000151467,-2.77042e-07,1.60533e-10,24999.5,9.7236], Tmin=(10,'K'), Tmax=(563.232,'K')), + NASAPolynomial(coeffs=[2.12198,0.0305244,-2.06272e-05,6.51774e-09,-7.77103e-13,24819,14.5055], Tmin=(563.232,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (207.838,'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 = 56, + label = "p004142", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (487.333,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 57, + label = "p004295", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {7,S} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {8,S} +6 C u0 p0 c0 {3,S} {5,D} {9,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94212,0.00327142,0.000103808,-1.79634e-07,9.58448e-11,-12872.5,8.41273], Tmin=(10,'K'), Tmax=(582.737,'K')), + NASAPolynomial(coeffs=[0.0763484,0.0423709,-2.91775e-05,9.50459e-09,-1.17035e-12,-12635.3,23.1448], Tmin=(582.737,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-107.054,'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 = 58, + label = "p004414", + molecule = +""" +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83602,0.0136053,0.000163827,-4.90397e-07,4.52511e-10,7814.11,11.5083], Tmin=(10,'K'), Tmax=(350.288,'K')), + NASAPolynomial(coeffs=[2.89462,0.041158,-2.61113e-05,8.03227e-09,-9.50738e-13,7776.98,13.5911], Tmin=(350.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (64.9926,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 59, + label = "p004467", + molecule = +""" +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78918,0.0170915,0.000168895,-5.35296e-07,5.01214e-10,7926.15,10.6828], Tmin=(10,'K'), Tmax=(363.96,'K')), + NASAPolynomial(coeffs=[4.04299,0.0392086,-2.49045e-05,7.7083e-09,-9.18713e-13,7742.71,7.44865], Tmin=(363.96,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (65.9248,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 60, + label = "p004505", + molecule = +""" +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u0 p0 c0 {2,T} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66996,0.0299912,-3.16416e-06,-1.52793e-08,7.72203e-12,-5068.88,10.4117], Tmin=(10,'K'), Tmax=(896.133,'K')), + NASAPolynomial(coeffs=[5.23008,0.0306747,-1.7109e-05,4.61763e-09,-4.85401e-13,-5655.56,1.34281], Tmin=(896.133,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-42.1674,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 61, + label = "p004547", + molecule = +""" +1 O u0 p2 c0 {6,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,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} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73051,0.0241363,6.93902e-05,-1.9221e-07,1.54862e-10,5164.25,11.1143], Tmin=(10,'K'), Tmax=(321.184,'K')), + NASAPolynomial(coeffs=[2.07304,0.0447784,-2.70135e-05,7.89148e-09,-8.91937e-13,5270.72,17.2282], Tmin=(321.184,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.9277,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 62, + label = "p004625", + 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 {4,S} {5,D} +4 N u0 p1 c0 {3,S} {6,D} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08627,-0.00820118,0.000155302,-2.66393e-07,1.4341e-10,2334.39,9.64406], Tmin=(10,'K'), Tmax=(606.544,'K')), + NASAPolynomial(coeffs=[1.46698,0.0369679,-2.5389e-05,8.03362e-09,-9.5377e-13,2139,16.7411], Tmin=(606.544,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (19.3912,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 63, + label = "p004643", + molecule = +""" +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88273,0.00815436,0.000105928,-2.79617e-07,2.16681e-10,1075.01,9.44408], Tmin=(10,'K'), Tmax=(445.905,'K')), + NASAPolynomial(coeffs=[4.43085,0.0237291,-1.53979e-05,4.83737e-09,-5.82526e-13,822.405,4.95805], Tmin=(445.905,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (8.92689,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 64, + label = "p004717", + molecule = +""" +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {7,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} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08042,-0.00779049,0.000138331,-2.43168e-07,1.3531e-10,-10427.9,9.73178], Tmin=(10,'K'), Tmax=(583.22,'K')), + NASAPolynomial(coeffs=[1.78109,0.0310328,-2.08113e-05,6.51853e-09,-7.71045e-13,-10551.8,16.2237], Tmin=(583.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-86.7186,'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 = 65, + label = "p004719", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {5,S} {6,D} {7,S} +4 N u0 p1 c0 {1,S} {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 C u0 p0 c0 {1,S} {3,D} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11098,-0.0107656,0.000160722,-2.8983e-07,1.65966e-10,-5405.64,9.752], Tmin=(10,'K'), Tmax=(570.433,'K')), + NASAPolynomial(coeffs=[2.04089,0.0310762,-2.11601e-05,6.71421e-09,-8.02345e-13,-5614.05,14.68], Tmin=(570.433,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-44.964,'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 = 66, + label = "p004749", + 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} {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=[3.85255,0.0124039,0.000146465,-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 = (-108.299,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 67, + label = "p004778", + molecule = +""" +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83381,0.010622,0.000156501,-3.65874e-07,2.51396e-10,-18062.5,9.59093], Tmin=(10,'K'), Tmax=(503.873,'K')), + NASAPolynomial(coeffs=[4.87846,0.0366766,-2.33127e-05,7.32217e-09,-8.90901e-13,-18603.8,0.9404], Tmin=(503.873,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-150.224,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 68, + label = "p004794", + molecule = +""" +1 O u0 p2 c0 {5,S} {15,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71518,0.0440718,-2.12556e-05,3.73914e-09,1.92182e-14,-17747.8,9.58673], Tmin=(10,'K'), Tmax=(1669.94,'K')), + NASAPolynomial(coeffs=[21.1952,0.0122056,-1.61781e-06,-5.13346e-10,1.1881e-13,-24980.8,-87.8841], Tmin=(1669.94,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.622,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'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 = 69, + label = "p004852", + molecule = +""" +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64706,0.0282324,6.42592e-06,-1.86683e-08,6.4372e-12,-37959.2,10.72], Tmin=(10,'K'), Tmax=(1157.93,'K')), + NASAPolynomial(coeffs=[3.9264,0.0383156,-2.09481e-05,5.33204e-09,-5.23603e-13,-38764.6,6.13308], Tmin=(1157.93,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-315.655,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 70, + label = "p005032", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (-275.014,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 71, + label = "p005102", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {7,S} +3 N u0 p1 c0 {2,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.10625,-0.010297,0.000165783,-2.95888e-07,1.68331e-10,14198.6,9.76357], Tmin=(10,'K'), Tmax=(568.519,'K')), + NASAPolynomial(coeffs=[1.43938,0.0348626,-2.30121e-05,7.16751e-09,-8.46661e-13,14075.2,17.372], Tmin=(568.519,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (118.035,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 72, + label = "p005118", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 N u0 p1 c0 {4,S} {6,D} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53848,0.0464096,-0.000122743,3.20634e-07,-2.83128e-10,-40970.4,11.0149], Tmin=(10,'K'), Tmax=(426.538,'K')), + NASAPolynomial(coeffs=[-0.340623,0.0518072,-3.27786e-05,9.74134e-09,-1.10542e-12,-40357.6,29.7277], Tmin=(426.538,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-340.659,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (291.007,'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 = 73, + label = "p005148", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {5,D} {6,S} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {3,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.10924,-0.010865,0.000169698,-3.10681e-07,1.78969e-10,-14461,9.68359], Tmin=(10,'K'), Tmax=(574.532,'K')), + NASAPolynomial(coeffs=[2.62701,0.0309781,-2.18492e-05,7.08461e-09,-8.5815e-13,-14810.9,11.4852], Tmin=(574.532,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.259,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 74, + label = "p005196", + molecule = +""" +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91532,0.00513114,0.000106228,-2.14837e-07,1.32152e-10,-22138.8,8.11858], Tmin=(10,'K'), Tmax=(537.356,'K')), + NASAPolynomial(coeffs=[2.87373,0.031565,-1.97063e-05,6.09666e-09,-7.33743e-13,-22296.5,9.98724], Tmin=(537.356,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-184.102,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 75, + label = "p005308", + molecule = +""" +1 O u0 p2 c0 {6,S} {14,S} +2 N u0 p1 c0 {4,S} {6,S} {13,S} +3 N u0 p1 c0 {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,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 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53949,0.039169,-1.04812e-05,-5.85351e-09,2.82972e-12,-21456.1,11.9599], Tmin=(10,'K'), Tmax=(1276.71,'K')), + NASAPolynomial(coeffs=[8.4109,0.0344058,-1.72204e-05,4.10685e-09,-3.81985e-13,-23555.7,-16.083], Tmin=(1276.71,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.453,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (315.95,'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 = 76, + label = "p005356", + molecule = +""" +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {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} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84702,0.0101717,0.000162506,-3.8237e-07,2.69959e-10,-17787.7,11.2434], Tmin=(10,'K'), Tmax=(474.481,'K')), + NASAPolynomial(coeffs=[3.24953,0.0429029,-2.85204e-05,9.04297e-09,-1.08841e-12,-18042.7,10.3954], Tmin=(474.481,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.924,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 77, + label = "p005432", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (-348.437,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 78, + label = "p005491", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89957,0.00658032,0.000122061,-2.78486e-07,1.93453e-10,10453.9,9.09847], Tmin=(10,'K'), Tmax=(477.686,'K')), + NASAPolynomial(coeffs=[3.21634,0.0320351,-1.98367e-05,6.03054e-09,-7.11568e-13,10294,9.53323], Tmin=(477.686,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (86.8978,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 79, + label = "p005546", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13036,-0.0123963,0.000187244,-3.31879e-07,1.88303e-10,2393.39,9.79119], Tmin=(10,'K'), Tmax=(567.709,'K')), + NASAPolynomial(coeffs=[0.931998,0.0391285,-2.54905e-05,7.8851e-09,-9.27888e-13,2289.38,19.2963], Tmin=(567.709,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (19.8809,'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 = 80, + label = "p005588", + molecule = +""" +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=[3.94254,0.00372339,0.00010797,-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 = (-59.5727,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 81, + label = "p005591_0", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99634,0.000168319,4.75233e-06,-5.28777e-09,1.93772e-12,14028.4,-2.98844], Tmin=(10,'K'), Tmax=(693.882,'K')), + NASAPolynomial(coeffs=[3.54694,0.00275826,-8.44924e-07,8.84639e-11,1.24421e-15,14090.8,-0.984441], Tmin=(693.882,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (116.638,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'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 = 82, + 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=[3.90764,0.00573914,9.62134e-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 = (270.018,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 83, + label = "p005826", + molecule = +""" +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 {3,S} +""", + thermo = NASA( + polynomials = [ + 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 = (-188.542,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 84, + label = "p005998", + molecule = +""" +1 O u0 p2 c0 {6,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {12,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} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84087,0.0123529,0.00019779,-5.81469e-07,5.2568e-10,9453.01,10.1111], Tmin=(10,'K'), Tmax=(366.362,'K')), + NASAPolynomial(coeffs=[3.33342,0.0424009,-2.55771e-05,7.58059e-09,-8.76088e-13,9325.72,9.80498], Tmin=(366.362,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (78.6172,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 85, + label = "p006089", + molecule = +""" +1 O u0 p2 c0 {6,S} {13,S} +2 N u0 p1 c0 {3,S} {5,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {12,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 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8356,0.0128195,0.000196784,-5.82469e-07,5.28756e-10,5381.75,10.2389], Tmin=(10,'K'), Tmax=(365.52,'K')), + NASAPolynomial(coeffs=[3.37798,0.0424411,-2.57828e-05,7.69562e-09,-8.94012e-13,5250.78,9.73694], Tmin=(365.52,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (44.7675,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 86, + label = "p006263", + molecule = +""" +1 O u0 p2 c0 {6,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85725,0.00921034,0.000179683,-3.97852e-07,2.68854e-10,-2878.7,10.6368], Tmin=(10,'K'), Tmax=(487.975,'K')), + NASAPolynomial(coeffs=[2.45509,0.0492,-3.08373e-05,9.42969e-09,-1.11491e-12,-3081.13,12.9191], Tmin=(487.975,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-23.9686,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'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 = 87, + label = "p006320", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.15411,-0.0145665,0.000200127,-3.5905e-07,2.03248e-10,-26710.5,9.73058], Tmin=(10,'K'), Tmax=(585.346,'K')), + NASAPolynomial(coeffs=[2.46604,0.0350423,-2.45655e-05,7.9791e-09,-9.68942e-13,-27165.2,11.399], Tmin=(585.346,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-222.108,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 88, + label = "p006396", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {6,S} {15,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70248,0.0305716,0.000309157,-1.57589e-06,2.34863e-09,-53802,11.7158], Tmin=(10,'K'), Tmax=(233.988,'K')), + NASAPolynomial(coeffs=[4.51832,0.0502145,-3.20964e-05,9.90503e-09,-1.17533e-12,-53932.1,6.99996], Tmin=(233.988,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-447.289,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'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 = 89, + label = "p006798", + molecule = +""" +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {7,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {10,S} +7 C u0 p0 c0 {2,D} {3,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80593,0.0175497,0.000205165,-7.49604e-07,8.38744e-10,-5480.15,11.3802], Tmin=(10,'K'), Tmax=(293.215,'K')), + NASAPolynomial(coeffs=[3.30283,0.0438686,-2.90045e-05,9.10975e-09,-1.09087e-12,-5534.29,11.764], Tmin=(293.215,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-45.529,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 90, + 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=[3.81129,0.0125028,0.000153033,-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 = (633.219,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 91, + label = "p007773", + molecule = +""" +1 O u0 p2 c0 {7,S} {12,S} +2 N u0 p1 c0 {4,S} {7,S} {11,S} +3 N u0 p1 c0 {6,S} {7,D} +4 N u0 p1 c0 {2,S} {6,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91233,0.00557554,0.000152006,-3.11236e-07,1.98867e-10,-7077.23,11.2029], Tmin=(10,'K'), Tmax=(487.209,'K')), + NASAPolynomial(coeffs=[0.550275,0.0494164,-3.29631e-05,1.02735e-08,-1.21034e-12,-6942.36,23.0275], Tmin=(487.209,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-58.8661,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 92, + label = "p007777", + molecule = +""" +1 O u0 p2 c0 {7,S} {12,S} +2 N u0 p1 c0 {6,S} {7,S} {11,S} +3 N u0 p1 c0 {4,S} {6,D} +4 N u0 p1 c0 {3,S} {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90177,0.00637248,0.000155865,-3.31653e-07,2.19468e-10,-3668.66,11.0459], Tmin=(10,'K'), Tmax=(476.556,'K')), + NASAPolynomial(coeffs=[1.07965,0.0480164,-3.1731e-05,9.84659e-09,-1.15959e-12,-3603.58,20.4301], Tmin=(476.556,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-30.5245,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 93, + label = "p007945", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {7,S} {8,S} +3 N u0 p1 c0 {4,S} {6,D} +4 N u0 p1 c0 {3,S} {7,D} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 C u0 p0 c0 {3,D} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {4,D} {10,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94087,0.00338192,0.000109386,-1.91888e-07,1.03994e-10,12268.1,10.164], Tmin=(10,'K'), Tmax=(570.3,'K')), + NASAPolynomial(coeffs=[-0.0951325,0.0441247,-3.04821e-05,9.8469e-09,-1.19947e-12,12526.3,25.5959], Tmin=(570.3,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (101.976,'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 = 94, + label = "p008828", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 N u0 p1 c0 {2,S} {7,S} {12,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {1,D} {3,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9144,0.0053403,0.000153976,-3.05374e-07,1.89912e-10,-3569.97,11.3176], Tmin=(10,'K'), Tmax=(500.057,'K')), + NASAPolynomial(coeffs=[0.338625,0.0506842,-3.22579e-05,9.85772e-09,-1.15629e-12,-3421.66,23.9977], Tmin=(500.057,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-29.7079,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'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 = 95, + label = "p009289", + molecule = +""" +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72698,0.0275308,0.000288229,-1.37207e-06,1.94005e-09,3155.48,11.1256], Tmin=(10,'K'), Tmax=(243.475,'K')), + NASAPolynomial(coeffs=[4.25583,0.0490313,-3.02187e-05,9.1332e-09,-1.07074e-12,3040.25,7.48377], Tmin=(243.475,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (26.2699,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'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 = 96, + label = "p009379", + molecule = +""" +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {7,T} +6 C u0 p0 c0 {2,T} {3,S} +7 C u0 p0 c0 {5,T} {10,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73427,0.0197222,0.000167474,-5.40533e-07,4.78768e-10,29634.3,11.1324], Tmin=(10,'K'), Tmax=(412.048,'K')), + NASAPolynomial(coeffs=[6.93218,0.0299901,-2.0295e-05,6.58643e-09,-8.12793e-13,29020.1,-5.71597], Tmin=(412.048,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (246.395,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 97, + label = "p009513", + molecule = +""" +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,D} +3 N u0 p1 c0 {5,S} {7,S} {11,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87221,0.0095011,0.000138178,-3.05118e-07,2.07869e-10,-36800.1,10.6838], Tmin=(10,'K'), Tmax=(464.216,'K')), + NASAPolynomial(coeffs=[1.56818,0.0452889,-2.89505e-05,8.8418e-09,-1.03376e-12,-36757.9,18.182], Tmin=(464.216,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-305.991,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'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 = 98, + label = "p009772", + molecule = +""" +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {7,S} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69302,0.0303832,0.000195373,-9.17719e-07,1.21314e-09,-10367.5,12.0315], Tmin=(10,'K'), Tmax=(265.816,'K')), + NASAPolynomial(coeffs=[4.47215,0.044396,-2.89355e-05,9.09241e-09,-1.09435e-12,-10499.8,7.5946], Tmin=(265.816,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-86.1644,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 99, + label = "p009945", + molecule = +""" +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 C u0 p0 c0 {3,D} {5,S} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75638,0.0282337,3.75684e-05,-8.87626e-08,4.53133e-11,-44724.1,11.9247], Tmin=(10,'K'), Tmax=(742.624,'K')), + NASAPolynomial(coeffs=[6.62206,0.0355397,-2.31234e-05,6.95798e-09,-7.92472e-13,-45776.8,-5.26991], Tmin=(742.624,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.862,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 100, + label = "p010345", + molecule = +""" +1 O u0 p2 c0 {7,S} {14,S} +2 N u0 p1 c0 {4,S} {5,S} {13,S} +3 N u0 p1 c0 {7,D} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86713,0.00804737,0.000190333,-3.76696e-07,2.28139e-10,-8673.12,11.5164], Tmin=(10,'K'), Tmax=(532.719,'K')), + NASAPolynomial(coeffs=[0.450195,0.0620141,-4.13379e-05,1.2984e-08,-1.54939e-12,-8710.77,22.0789], Tmin=(532.719,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-72.1602,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'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 = 101, + label = "p010419", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {5,S} {7,S} {13,S} +3 N u0 p1 c0 {6,S} {7,S} {12,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8763,0.00907103,0.000167954,-3.96278e-07,2.93654e-10,-18030.6,10.6775], Tmin=(10,'K'), Tmax=(421.203,'K')), + NASAPolynomial(coeffs=[1.39064,0.0488014,-3.09602e-05,9.44747e-09,-1.10672e-12,-17964.3,18.8222], Tmin=(421.203,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-149.919,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'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 = 102, + label = "p010564", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {7,S} {13,S} +3 N u0 p1 c0 {7,D} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85487,0.00928251,0.000191096,-4.13575e-07,2.73214e-10,-30624.6,11.4914], Tmin=(10,'K'), Tmax=(493.475,'K')), + NASAPolynomial(coeffs=[1.61208,0.0559147,-3.71375e-05,1.15993e-08,-1.37653e-12,-30749.7,17.2174], Tmin=(493.475,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-254.664,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'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 = 103, + label = "p011399", + molecule = +""" +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {10,S} +3 N u0 p1 c0 {6,S} {8,S} {9,S} +4 N u0 p1 c0 {6,S} {7,D} +5 N u0 p1 c0 {1,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86414,0.00827743,0.000135438,-2.91288e-07,1.84123e-10,-17028.5,11.1865], Tmin=(10,'K'), Tmax=(540.689,'K')), + NASAPolynomial(coeffs=[3.94813,0.0370814,-2.61036e-05,8.54494e-09,-1.05044e-12,-17467.7,6.85549], Tmin=(540.689,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-141.631,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 104, + label = "p011443", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {6,S} {7,S} {8,S} +3 N u0 p1 c0 {5,S} {7,S} {9,S} +4 N u0 p1 c0 {6,S} {10,S} {11,S} +5 N u0 p1 c0 {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85954,0.00890907,0.000147401,-3.30894e-07,2.2109e-10,-5241.36,11.1283], Tmin=(10,'K'), Tmax=(507.172,'K')), + NASAPolynomial(coeffs=[3.70601,0.0387889,-2.5762e-05,8.18029e-09,-9.89393e-13,-5594.5,8.12972], Tmin=(507.172,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-43.6181,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'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 = 105, + 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,-0.00749772,0.000179243,-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 = (-9.71276,'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 = 106, + label = "p011937", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {5,S} {7,S} {10,S} +3 N u0 p1 c0 {6,S} {7,S} {9,S} +4 N u0 p1 c0 {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {3,S} {5,D} {8,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85694,0.00927896,0.000160381,-3.65786e-07,2.51062e-10,-11389.5,11.5195], Tmin=(10,'K'), Tmax=(488.227,'K')), + NASAPolynomial(coeffs=[3.26256,0.0422679,-2.73641e-05,8.54373e-09,-1.02191e-12,-11666.6,10.5288], Tmin=(488.227,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-94.7307,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'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 = 107, + label = "r000017", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {4,S} {5,S} {7,S} +3 N u0 p1 c0 {5,D} {6,S} +4 N u0 p1 c0 {2,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {3,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0803,-0.00732929,0.000143859,-2.38332e-07,1.23504e-10,-1052.96,9.63266], Tmin=(10,'K'), Tmax=(629.654,'K')), + NASAPolynomial(coeffs=[1.2622,0.0371665,-2.54934e-05,8.0517e-09,-9.53182e-13,-1225.24,17.7386], Tmin=(629.654,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-8.76833,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 108, + label = "r000049", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {10,S} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,D} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47881,0.0456237,-8.90262e-05,1.56198e-07,-1.02388e-10,-14356.3,10.8945], Tmin=(10,'K'), Tmax=(540.815,'K')), + NASAPolynomial(coeffs=[0.985387,0.0433803,-2.54308e-05,7.07886e-09,-7.61831e-13,-13784.1,24.188], Tmin=(540.815,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-119.389,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 109, + label = "r000208", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94423,0.00319184,9.27872e-05,-1.65378e-07,9.06193e-11,-21428.1,9.16342], Tmin=(10,'K'), Tmax=(574.793,'K')), + NASAPolynomial(coeffs=[1.03557,0.0357635,-2.43904e-05,7.84959e-09,-9.56338e-13,-21297.4,19.8136], Tmin=(574.793,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.188,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 110, + label = "r000314", + molecule = +""" +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14314,-0.012772,0.000180682,-3.07049e-07,1.63711e-10,-13839.9,9.74514], Tmin=(10,'K'), Tmax=(620.774,'K')), + NASAPolynomial(coeffs=[2.06582,0.0366733,-2.59275e-05,8.40936e-09,-1.01588e-12,-14276.8,13.1803], Tmin=(620.774,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-115.088,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 111, + label = "r000399", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {1,S} {3,D} {4,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 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94235,0.00320109,9.25409e-05,-1.59438e-07,8.37365e-11,-701.018,9.51065], Tmin=(10,'K'), Tmax=(601.582,'K')), + NASAPolynomial(coeffs=[0.616382,0.0382592,-2.71471e-05,8.96348e-09,-1.10926e-12,-535.058,21.9197], Tmin=(601.582,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.85576,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 112, + label = "r000634", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59855,0.0352029,-1.93983e-05,3.86983e-09,1.14201e-13,6050.43,11.5181], Tmin=(10,'K'), Tmax=(1243.33,'K')), + NASAPolynomial(coeffs=[8.07321,0.0251851,-1.25941e-05,3.05354e-09,-2.91113e-13,4599.35,-12.4049], Tmin=(1243.33,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (50.2695,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 113, + label = "r000721", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85612,0.0157803,0.000219581,-1.10874e-06,1.91889e-09,2570.55,11.7834], Tmin=(10,'K'), Tmax=(145.276,'K')), + NASAPolynomial(coeffs=[3.00091,0.0393263,-2.35264e-05,6.82078e-09,-7.65685e-13,2595.4,14.2595], Tmin=(145.276,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (21.6655,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 114, + label = "r000744", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,T} {4,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} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78574,0.0181084,0.000196515,-7.51293e-07,8.25469e-10,-7574.76,10.3769], Tmin=(10,'K'), Tmax=(324.042,'K')), + NASAPolynomial(coeffs=[5.36242,0.0316194,-1.86637e-05,5.43169e-09,-6.20499e-13,-7850.06,1.87582], Tmin=(324.042,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.9455,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 115, + label = "r000813", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {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 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5098,0.0507652,-0.000136283,3.50844e-07,-3.17409e-10,-55957.2,10.992], Tmin=(10,'K'), Tmax=(402.453,'K')), + NASAPolynomial(coeffs=[0.871363,0.0498127,-3.14431e-05,9.38988e-09,-1.0734e-12,-55524.7,24.0538], Tmin=(402.453,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-465.269,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (291.007,'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 = 116, + label = "r000842", + molecule = +""" +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78182,0.0200174,3.34314e-05,-5.56058e-08,2.29537e-11,-9877.45,10.0198], Tmin=(10,'K'), Tmax=(836.558,'K')), + NASAPolynomial(coeffs=[2.29376,0.0391789,-2.25263e-05,6.20113e-09,-6.61012e-13,-10050,14.4139], Tmin=(836.558,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-82.1344,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 117, + label = "r001050", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,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 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84107,0.013959,0.000130878,-3.70016e-07,3.38511e-10,-26355.7,10.1926], Tmin=(10,'K'), Tmax=(278.507,'K')), + NASAPolynomial(coeffs=[1.79877,0.0432912,-2.71012e-05,8.14237e-09,-9.40573e-13,-26241.9,17.4348], Tmin=(278.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-219.124,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 118, + label = "r001085", + molecule = +""" +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=[3.88928,0.0103767,0.000212721,-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 = (-403.385,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 119, + label = "r001147", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60074,0.0337286,-2.19956e-05,2.75355e-08,-1.93979e-11,-27959.2,10.4819], Tmin=(10,'K'), Tmax=(588.792,'K')), + NASAPolynomial(coeffs=[1.15713,0.0423606,-2.36849e-05,6.4617e-09,-6.89966e-13,-27533.3,22.1496], Tmin=(588.792,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-232.498,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'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 = 120, + label = "r001169", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87785,0.00985029,0.000111657,-3.3666e-07,3.06237e-10,-38050.8,8.61326], Tmin=(10,'K'), Tmax=(362.75,'K')), + NASAPolynomial(coeffs=[3.46831,0.0278891,-1.88532e-05,5.9594e-09,-7.14121e-13,-38110.1,8.94744], Tmin=(362.75,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-316.358,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 121, + label = "r001235", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (207.791,'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 = 122, + label = "r001357", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,D} {2,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58775,0.0400818,-6.12051e-06,-1.25044e-08,5.53931e-12,-32566.3,11.6241], Tmin=(10,'K'), Tmax=(1098.01,'K')), + NASAPolynomial(coeffs=[6.6601,0.0396724,-2.02921e-05,5.04393e-09,-4.9254e-13,-33891,-6.4455], Tmin=(1098.01,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-270.789,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'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 = 123, + label = "r001387", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82859,0.0233408,4.35094e-05,-7.01401e-08,2.84301e-11,-16385.6,10.4118], Tmin=(10,'K'), Tmax=(867.519,'K')), + NASAPolynomial(coeffs=[3.13547,0.0447625,-2.50439e-05,6.75895e-09,-7.09429e-13,-16951.2,9.70437], Tmin=(867.519,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-136.208,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'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 = 124, + label = "r001614", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83725,0.0185434,0.000284942,-1.72662e-06,3.15396e-09,-42834.7,10.6846], Tmin=(10,'K'), Tmax=(189.643,'K')), + NASAPolynomial(coeffs=[4.26207,0.033339,-1.9985e-05,5.84995e-09,-6.66287e-13,-42893.6,8.21508], Tmin=(189.643,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-355.887,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 125, + label = "r001627", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89194,0.00625897,0.000132368,-2.53588e-07,1.45691e-10,-31147.5,10.5218], Tmin=(10,'K'), Tmax=(576.506,'K')), + NASAPolynomial(coeffs=[2.08868,0.0437911,-3.03865e-05,9.90193e-09,-1.2163e-12,-31355.4,14.6222], Tmin=(576.506,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.021,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 126, + label = "r001958", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (-269.062,'kJ/mol'), + E0 = (-269.062,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 127, + label = "r002203", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {5,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95032,0.0034355,0.000165845,-3.51422e-07,2.44892e-10,-7842.34,11.5867], Tmin=(10,'K'), Tmax=(367.423,'K')), + NASAPolynomial(coeffs=[-0.529974,0.0522225,-3.33749e-05,1.01361e-08,-1.17586e-12,-7513.18,28.7146], Tmin=(367.423,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-65.2048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 128, + label = "r002312", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {13,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89481,0.00900335,0.000172137,-4.50122e-07,3.89162e-10,-11694.6,10.6737], Tmin=(10,'K'), Tmax=(294.319,'K')), + NASAPolynomial(coeffs=[0.966709,0.0487989,-3.06844e-05,9.29936e-09,-1.08469e-12,-11522.2,21.2187], Tmin=(294.319,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-97.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 129, + label = "r002513", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {7,S} +3 N u0 p1 c0 {1,S} {6,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94217,0.00316915,7.51695e-05,-1.32801e-07,6.98018e-11,9290.77,9.79178], Tmin=(10,'K'), Tmax=(624.801,'K')), + NASAPolynomial(coeffs=[2.05328,0.0294963,-2.2209e-05,7.56521e-09,-9.52665e-13,9248.97,15.7928], Tmin=(624.801,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (77.2205,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 130, + label = "r002594", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,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=[3.55649,0.0447116,-0.000156842,3.70957e-07,-2.9886e-10,-51633.3,10.1328], Tmin=(10,'K'), Tmax=(440.297,'K')), + NASAPolynomial(coeffs=[1.0653,0.0362349,-2.19834e-05,6.2943e-09,-6.92228e-13,-51112.4,23.5321], Tmin=(440.297,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-429.312,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 131, + label = "r002675", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {11,S} +6 H u0 p0 c0 {2,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} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98716,0.00059573,0.00011649,-2.03868e-07,1.16084e-10,-9520.51,9.61522], Tmin=(10,'K'), Tmax=(453.162,'K')), + NASAPolynomial(coeffs=[-0.950031,0.0441715,-2.77354e-05,8.28798e-09,-9.47028e-13,-9073,29.527], Tmin=(453.162,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-79.1653,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'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 = 132, + label = "r002689", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,T} {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} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39264,0.0507281,-0.000100584,1.38285e-07,-7.38699e-11,-6543.14,10.6187], Tmin=(10,'K'), Tmax=(594.114,'K')), + NASAPolynomial(coeffs=[3.93055,0.0326331,-1.83561e-05,5.01055e-09,-5.3429e-13,-6351.62,10.4535], Tmin=(594.114,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-54.4522,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 133, + label = "r002760", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69446,0.0349524,-0.000138541,4.32315e-07,-4.46542e-10,-34925.8,9.64959], Tmin=(10,'K'), Tmax=(353.752,'K')), + NASAPolynomial(coeffs=[1.59971,0.0329829,-2.14034e-05,6.5481e-09,-7.62926e-13,-34617.1,19.8477], Tmin=(353.752,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-290.406,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 134, + label = "r002774", + 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} +""", + thermo = NASA( + polynomials = [ + 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 = (55.3711,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 135, + label = "r002801", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {3,S} {5,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81324,0.0238081,2.59734e-05,-4.8698e-08,2.02206e-11,-28175,10.6668], Tmin=(10,'K'), Tmax=(883.013,'K')), + NASAPolynomial(coeffs=[4.43505,0.0360151,-2.02844e-05,5.49467e-09,-5.77845e-13,-28870.5,4.42775], Tmin=(883.013,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-234.238,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 136, + label = "r002874", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,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} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88407,0.0120773,0.00012427,-5.57224e-07,8.4074e-10,7322.67,9.36884], Tmin=(10,'K'), Tmax=(167.007,'K')), + NASAPolynomial(coeffs=[3.22964,0.0277516,-1.65136e-05,4.76504e-09,-5.32777e-13,7344.53,11.3548], Tmin=(167.007,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (60.9552,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 137, + label = "r002881", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,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 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.473,0.0575986,-0.000215741,5.62256e-07,-5.08033e-10,-42054.3,10.3215], Tmin=(10,'K'), Tmax=(384.753,'K')), + NASAPolynomial(coeffs=[1.71872,0.0423904,-2.60572e-05,7.65275e-09,-8.6446e-13,-41671.8,20.3264], Tmin=(384.753,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-349.68,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 138, + label = "r003070", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {9,S} {10,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 C u0 p0 c0 {3,T} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84074,0.0107791,0.000142598,-3.63598e-07,2.71162e-10,-12665.7,11.0067], Tmin=(10,'K'), Tmax=(464.531,'K')), + NASAPolynomial(coeffs=[4.70602,0.0324552,-2.14478e-05,6.80898e-09,-8.25114e-13,-13060.3,4.1131], Tmin=(464.531,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-105.332,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 139, + label = "r003183", + 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=[3.84781,0.0102147,0.000114565,-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 = (44.9935,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 140, + label = "r003195", + molecule = +""" +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74977,0.0247196,2.20066e-05,-4.77242e-08,2.04272e-11,-53024.4,10.2329], Tmin=(10,'K'), Tmax=(895.361,'K')), + NASAPolynomial(coeffs=[5.7407,0.0331994,-2.13069e-05,6.19885e-09,-6.80393e-13,-54077.3,-3.0412], Tmin=(895.361,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-440.867,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 141, + label = "r003323", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82658,0.0160054,2.92058e-05,-9.68375e-08,8.66392e-11,-2633.01,9.89265], Tmin=(10,'K'), Tmax=(290.304,'K')), + NASAPolynomial(coeffs=[3.20775,0.0245321,-1.48516e-05,4.33775e-09,-4.89482e-13,-2597.08,12.1128], Tmin=(290.304,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-21.8957,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 142, + label = "r003344", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {9,S} +3 N u0 p1 c0 {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63726,0.0344771,-4.61877e-05,8.11645e-08,-6.12713e-11,-29710.5,10.3702], Tmin=(10,'K'), Tmax=(472.283,'K')), + NASAPolynomial(coeffs=[2.51988,0.0351889,-2.06523e-05,5.88224e-09,-6.51344e-13,-29507.3,15.956], Tmin=(472.283,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-247.04,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 143, + label = "r003348", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9738,0.00137426,3.91207e-05,-5.62547e-08,2.61134e-11,-21449.8,7.33205], Tmin=(10,'K'), Tmax=(556.409,'K')), + NASAPolynomial(coeffs=[1.45062,0.0195144,-9.78575e-06,2.34672e-09,-2.18451e-13,-21169.1,18.0256], Tmin=(556.409,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.358,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 144, + label = "r003431", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {7,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} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60031,0.0374981,-6.70704e-05,1.41011e-07,-1.11264e-10,-46539.6,10.9125], Tmin=(10,'K'), Tmax=(470.791,'K')), + NASAPolynomial(coeffs=[1.27367,0.0407993,-2.51236e-05,7.31808e-09,-8.18792e-13,-46138,22.3225], Tmin=(470.791,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-386.964,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 145, + label = "r003437", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {3,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86464,0.00813316,0.000159056,-3.22649e-07,1.96944e-10,-18461.2,10.6957], Tmin=(10,'K'), Tmax=(546.587,'K')), + NASAPolynomial(coeffs=[2.6327,0.0472492,-3.08953e-05,9.78597e-09,-1.18889e-12,-18776.1,11.7818], Tmin=(546.587,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-153.545,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 146, + label = "r003454", + 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} +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=[3.81214,0.019999,4.45235e-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 = (-80.7251,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 147, + label = "r003718", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {4,S} {5,T} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47135,0.0533914,-0.000144443,3.05137e-07,-2.36598e-10,1183.86,10.884], Tmin=(10,'K'), Tmax=(436.519,'K')), + NASAPolynomial(coeffs=[2.61691,0.0396432,-2.30532e-05,6.50584e-09,-7.14081e-13,1464.04,16.6527], Tmin=(436.519,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (9.8301,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'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 = 148, + label = "r003937", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {9,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 C u0 p0 c0 {3,T} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70695,0.0294465,-1.20901e-05,-1.21261e-09,1.48383e-12,-5883.48,11.6657], Tmin=(10,'K'), Tmax=(1193.54,'K')), + NASAPolynomial(coeffs=[7.57607,0.0226921,-1.1409e-05,2.76799e-09,-2.63426e-13,-7249.56,-9.53882], Tmin=(1193.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-48.9316,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 149, + label = "r003958", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {6,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {15,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} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47497,0.0545043,-0.000138611,3.36993e-07,-2.87593e-10,-31232.3,13.0289], Tmin=(10,'K'), Tmax=(425.326,'K')), + NASAPolynomial(coeffs=[0.591341,0.0527895,-3.08737e-05,8.73228e-09,-9.59117e-13,-30726.2,27.5414], Tmin=(425.326,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.694,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'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 = 150, + label = "r004006", + molecule = +""" +1 O u0 p2 c0 {6,S} {8,S} +2 N u0 p1 c0 {3,S} {5,S} {7,S} +3 N u0 p1 c0 {2,S} {6,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {2,S} {4,D} +6 C u0 p0 c0 {1,S} {3,D} {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93535,0.00361396,8.57411e-05,-1.54366e-07,8.34006e-11,17018.1,9.28743], Tmin=(10,'K'), Tmax=(605.304,'K')), + NASAPolynomial(coeffs=[1.96967,0.0320645,-2.30753e-05,7.6792e-09,-9.54767e-13,16972.8,15.4443], Tmin=(605.304,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (141.467,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 151, + label = "r004142", + 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} +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=[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 = (120.351,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 152, + label = "r004202", + 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} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + 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 = (77.0185,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 153, + label = "r004295", + molecule = +""" +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 C u0 p0 c0 {2,S} {6,D} {7,S} +6 C u0 p0 c0 {3,S} {5,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.10371,-0.00995022,0.000179042,-3.1189e-07,1.71401e-10,-8788.3,9.67848], Tmin=(10,'K'), Tmax=(592.645,'K')), + NASAPolynomial(coeffs=[1.1941,0.0406697,-2.7494e-05,8.65291e-09,-1.02607e-12,-8987.51,17.6032], Tmin=(592.645,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-73.0911,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 154, + label = "r004414", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91508,0.0112862,0.000457476,-3.21785e-06,7.51634e-09,5274.03,8.95723], Tmin=(10,'K'), Tmax=(136.224,'K')), + NASAPolynomial(coeffs=[3.52911,0.0387889,-2.34075e-05,6.86935e-09,-7.81649e-13,5269.55,9.49926], Tmin=(136.224,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (46.4775,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 155, + label = "r004467", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.40686,0.048024,-6.72642e-05,7.40868e-08,-3.50097e-11,4113.55,10.6937], Tmin=(10,'K'), Tmax=(640.639,'K')), + NASAPolynomial(coeffs=[4.02415,0.0360872,-2.03903e-05,5.6148e-09,-6.04314e-13,4200.32,9.28502], Tmin=(640.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (34.1374,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 156, + label = "r004505", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,T} {3,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 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54716,0.0405001,-5.15858e-05,6.22935e-08,-3.54552e-11,-6622.96,10.5931], Tmin=(10,'K'), Tmax=(523.891,'K')), + NASAPolynomial(coeffs=[3.81099,0.0339832,-2.00346e-05,5.73859e-09,-6.38722e-13,-6588.82,10.0805], Tmin=(523.891,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-55.0947,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'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 = 157, + label = "r004547", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {5,S} {13,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} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95837,0.0223625,3.26208e-05,-5.00299e-08,1.82748e-11,654.574,10.4751], Tmin=(10,'K'), Tmax=(1005.87,'K')), + NASAPolynomial(coeffs=[5.68131,0.036315,-1.92095e-05,4.88371e-09,-4.83862e-13,-744.487,-3.07867], Tmin=(1005.87,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (5.52696,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 158, + label = "r004643", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72633,0.0225271,-1.25847e-05,3.22993e-09,-2.80997e-13,-3217.6,9.56394], Tmin=(10,'K'), Tmax=(1573.86,'K')), + NASAPolynomial(coeffs=[8.36858,0.0129527,-5.57914e-06,1.1603e-09,-9.4861e-14,-4954.29,-15.8127], Tmin=(1573.86,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-26.7934,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 159, + label = "r004717", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {5,S} {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 C u0 p0 c0 {1,S} {3,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.05867,-0.00575043,0.000127057,-2.17279e-07,1.15784e-10,-13240,10.1523], Tmin=(10,'K'), Tmax=(616.588,'K')), + NASAPolynomial(coeffs=[2.07328,0.0312434,-2.16031e-05,6.88285e-09,-8.20981e-13,-13453.5,15.0535], Tmin=(616.588,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-110.1,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (174.604,'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 = @@ -1490,28 +5594,32 @@ ) entry( - index = 43, - label = "r002513", + index = 160, + label = "r004749", molecule = """ -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {6,S} {7,S} -3 N u0 p1 c0 {1,S} {6,D} -4 N u0 p1 c0 {5,D} {6,S} -5 N u0 p1 c0 {1,S} {4,D} -6 C u0 p0 c0 {2,S} {3,D} {4,S} -7 H u0 p0 c0 {2,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=[3.94217,0.00316915,7.51695e-05,-1.32801e-07,6.98018e-11,9290.77,9.79178], Tmin=(10,'K'), Tmax=(624.801,'K')), - NASAPolynomial(coeffs=[2.05328,0.0294963,-2.2209e-05,7.56521e-09,-9.52665e-13,9248.97,15.7928], Tmin=(624.801,'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 = (77.2205,'kJ/mol'), + E0 = (-178.644,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (153.818,'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 = @@ -1521,28 +5629,141 @@ ) entry( - index = 44, - label = "r002774", + index = 161, + label = "r004778", molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 N u0 p1 c0 {3,S} {4,D} +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75728,0.0207672,2.84138e-05,-5.1798e-08,2.31406e-11,-30315.1,12.1033], Tmin=(10,'K'), Tmax=(737.639,'K')), + NASAPolynomial(coeffs=[1.69568,0.0386948,-2.17646e-05,5.95453e-09,-6.36117e-13,-30194.6,20.1776], Tmin=(737.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-252.079,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 162, + label = "r004794", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.34487,0.0665201,-0.000210814,4.64385e-07,-3.56138e-10,-29752.7,10.098], Tmin=(10,'K'), Tmax=(452.99,'K')), + NASAPolynomial(coeffs=[0.946242,0.0493713,-2.71084e-05,7.23555e-09,-7.55435e-13,-29142.1,24.1112], Tmin=(452.99,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-247.389,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'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 = 163, + label = "r004852", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,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} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44288,0.0523764,-0.000114382,2.08001e-07,-1.47095e-10,-37951.7,10.7976], Tmin=(10,'K'), Tmax=(467.571,'K')), + NASAPolynomial(coeffs=[2.99662,0.0402857,-2.45591e-05,7.16459e-09,-8.05502e-13,-37736.1,14.4709], Tmin=(467.571,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-315.567,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'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 = 164, + label = "r005102", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} 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} +4 N u0 p1 c0 {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.92648,0.00402319,9.66004e-05,-1.69272e-07,8.86746e-11,8097.7,8.94156], Tmin=(10,'K'), Tmax=(626.05,'K')), + NASAPolynomial(coeffs=[1.50069,0.0376978,-2.76315e-05,9.39358e-09,-1.19e-12,8045.25,16.6638], Tmin=(626.05,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (55.3711,'kJ/mol'), + E0 = (67.2932,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'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 = @@ -1552,29 +5773,34 @@ ) entry( - index = 45, - label = "r003183", + index = 165, + label = "r005118", 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} +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {6,S} {13,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.46811,0.0481552,-0.000102156,1.9927e-07,-1.40875e-10,-51420,11.2306], Tmin=(10,'K'), Tmax=(511.451,'K')), + NASAPolynomial(coeffs=[0.318229,0.0479002,-2.84103e-05,7.99232e-09,-8.67504e-13,-50772.3,27.4974], Tmin=(511.451,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (44.9935,'kJ/mol'), + E0 = (-427.547,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (178.761,'J/(mol*K)'), + CpInf = (291.007,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1584,31 +5810,135 @@ ) entry( - index = 46, - label = "r003454", + index = 166, + label = "r005148", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {3,S} {4,D} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0797,-0.00780614,0.000140519,-2.48772e-07,1.39155e-10,-17804.1,9.72764], Tmin=(10,'K'), Tmax=(582.348,'K')), + NASAPolynomial(coeffs=[1.9372,0.0308663,-2.0798e-05,6.54341e-09,-7.76664e-13,-17960.8,15.4178], Tmin=(582.348,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-148.049,'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 = 167, + label = "r005196", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73713,0.0305419,-0.000127759,3.76111e-07,-3.44699e-10,-27937.5,8.94659], Tmin=(10,'K'), Tmax=(410.113,'K')), + NASAPolynomial(coeffs=[0.128924,0.0331953,-1.84518e-05,4.96363e-09,-5.19954e-13,-27367.9,26.4742], Tmin=(410.113,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-232.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'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 = 168, + label = "r005308", 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} +2 N u0 p1 c0 {4,S} {6,S} {14,S} +3 N u0 p1 c0 {5,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} 6 C u0 p0 c0 {1,D} {2,S} {3,S} -7 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.25423,0.0760547,-0.000274043,6.00408e-07,-4.60214e-10,-29305.2,9.98099], Tmin=(10,'K'), Tmax=(441.735,'K')), + NASAPolynomial(coeffs=[1.92586,0.0454705,-2.54875e-05,6.90731e-09,-7.29287e-13,-28772.1,20.0101], Tmin=(441.735,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-243.672,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (315.95,'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 = 169, + label = "r005356", + molecule = +""" +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {3,S} {11,S} +7 H u0 p0 c0 {3,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} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.87516,0.00724038,0.000146596,-2.83682e-07,1.63999e-10,-29128.1,10.0984], Tmin=(10,'K'), Tmax=(576.932,'K')), + NASAPolynomial(coeffs=[2.28834,0.0472386,-3.27874e-05,1.07178e-08,-1.32124e-12,-29427.6,12.6988], Tmin=(576.932,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-80.7251,'kJ/mol'), + E0 = (-242.238,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), CpInf = (274.378,'J/(mol*K)'), ), @@ -1620,29 +5950,31 @@ ) entry( - index = 47, - label = "r004006", + index = 170, + label = "r005432", molecule = """ -1 O u0 p2 c0 {6,S} {8,S} -2 N u0 p1 c0 {3,S} {5,S} {7,S} -3 N u0 p1 c0 {2,S} {6,D} -4 N u0 p1 c0 {5,D} {6,S} -5 N u0 p1 c0 {2,S} {4,D} -6 C u0 p0 c0 {1,S} {3,D} {4,S} -7 H u0 p0 c0 {2,S} -8 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=[3.93535,0.00361396,8.57411e-05,-1.54366e-07,8.34006e-11,17018.1,9.28743], Tmin=(10,'K'), Tmax=(605.304,'K')), - NASAPolynomial(coeffs=[1.96967,0.0320645,-2.30753e-05,7.6792e-09,-9.54767e-13,16972.8,15.4443], Tmin=(605.304,'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 = (141.467,'kJ/mol'), + E0 = (-409.539,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (178.761,'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 = @@ -1652,30 +5984,31 @@ ) entry( - index = 48, - label = "r004142", + index = 171, + label = "r005491", 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} -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} +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.96531,0.00221584,0.000108049,-2.05358e-07,1.26945e-10,-855.051,9.54708], Tmin=(10,'K'), Tmax=(417.228,'K')), + NASAPolynomial(coeffs=[0.119742,0.0391509,-2.49797e-05,7.58813e-09,-8.82236e-13,-534.741,24.7312], Tmin=(417.228,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (120.351,'kJ/mol'), + E0 = (-7.11776,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (207.862,'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 = @@ -1685,28 +6018,31 @@ ) entry( - index = 49, - label = "r004202", + index = 172, + label = "r005546", 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} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {6,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {8,S} +6 C u0 p0 c0 {2,S} {5,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[4.1478,-0.0144462,0.00021733,-3.96703e-07,2.28328e-10,-1593.28,9.76824], Tmin=(10,'K'), Tmax=(575.688,'K')), + NASAPolynomial(coeffs=[2.40645,0.0383892,-2.6478e-05,8.55121e-09,-1.03673e-12,-2067.81,11.3449], Tmin=(575.688,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (77.0185,'kJ/mol'), + E0 = (-13.276,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (157.975,'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 = @@ -1716,31 +6052,30 @@ ) entry( - index = 50, - label = "r004295", + index = 173, + label = "r005588", molecule = """ -1 O u0 p2 c0 {4,S} {10,S} -2 N u0 p1 c0 {4,S} {5,S} {8,S} -3 N u0 p1 c0 {4,D} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 C u0 p0 c0 {2,S} {6,D} {7,S} -6 C u0 p0 c0 {3,S} {5,D} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {2,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 {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=[4.10371,-0.00995022,0.000179042,-3.1189e-07,1.71401e-10,-8788.3,9.67848], Tmin=(10,'K'), Tmax=(592.645,'K')), - NASAPolynomial(coeffs=[1.1941,0.0406697,-2.7494e-05,8.65291e-09,-1.02607e-12,-8987.51,17.6032], Tmin=(592.645,'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 = (-73.0911,'kJ/mol'), + E0 = (-115.324,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (228.648,'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 = @@ -1750,29 +6085,29 @@ ) entry( - index = 51, - label = "r004717", + index = 174, + label = "r005763", molecule = """ -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {5,S} {8,S} -3 N u0 p1 c0 {5,S} {6,D} -4 N u0 p1 c0 {1,S} {5,D} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 C u0 p0 c0 {1,S} {3,D} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,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} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.05867,-0.00575043,0.000127057,-2.17279e-07,1.15784e-10,-13240,10.1523], Tmin=(10,'K'), Tmax=(616.588,'K')), - NASAPolynomial(coeffs=[2.07328,0.0312434,-2.16031e-05,6.88285e-09,-8.20981e-13,-13453.5,15.0535], Tmin=(616.588,'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 = (-110.1,'kJ/mol'), + E0 = (-28.2297,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (178.761,'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 = @@ -1782,32 +6117,29 @@ ) entry( - index = 52, - label = "r004749", + index = 175, + label = "r005826", 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 {4,D} +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 {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=[3.87779,0.0117495,0.000176459,-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')), + 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 = (-178.644,'kJ/mol'), + E0 = (-248.928,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (245.277,'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 = @@ -1817,30 +6149,34 @@ ) entry( - index = 53, - label = "r005102", + index = 176, + label = "r005998", molecule = """ -1 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {3,S} {4,S} {8,S} -3 N u0 p1 c0 {2,S} {5,D} -4 N u0 p1 c0 {2,S} {6,D} -5 C u0 p0 c0 {1,S} {3,D} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {13,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.92648,0.00402319,9.66004e-05,-1.69272e-07,8.86746e-11,8097.7,8.94156], Tmin=(10,'K'), Tmax=(626.05,'K')), - NASAPolynomial(coeffs=[1.50069,0.0376978,-2.76315e-05,9.39358e-09,-1.19e-12,8045.25,16.6638], Tmin=(626.05,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.89968,0.00631904,0.000157636,-3.23814e-07,2.0661e-10,-1145.33,10.5234], Tmin=(10,'K'), Tmax=(498.142,'K')), + NASAPolynomial(coeffs=[1.06053,0.0490965,-3.13373e-05,9.60521e-09,-1.12973e-12,-1110.36,19.754], Tmin=(498.142,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (67.2932,'kJ/mol'), + E0 = (-9.55095,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (203.705,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1850,31 +6186,34 @@ ) entry( - index = 54, - label = "r005432", + index = 177, + label = "r006089", molecule = """ -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} +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.90261,0.0066036,0.000166565,-3.7089e-07,2.60543e-10,-4735.23,10.5242], Tmin=(10,'K'), Tmax=(442.96,'K')), + NASAPolynomial(coeffs=[1.07345,0.0485043,-3.06995e-05,9.34132e-09,-1.09103e-12,-4645.03,20.0585], Tmin=(442.96,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-409.539,'kJ/mol'), + E0 = (-39.3819,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (220.334,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1884,31 +6223,35 @@ ) entry( - index = 55, - label = "r005546", + index = 178, + label = "r006263", molecule = """ -1 O u0 p2 c0 {4,S} {10,S} -2 N u0 p1 c0 {3,S} {6,S} {9,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u0 p0 c0 {1,S} {3,D} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {8,S} -6 C u0 p0 c0 {2,S} {5,D} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.1478,-0.0144462,0.00021733,-3.96703e-07,2.28328e-10,-1593.28,9.76824], Tmin=(10,'K'), Tmax=(575.688,'K')), - NASAPolynomial(coeffs=[2.40645,0.0383892,-2.6478e-05,8.55121e-09,-1.03673e-12,-2067.81,11.3449], Tmin=(575.688,'K'), Tmax=(3000,'K')), + NASAPolynomial(coeffs=[3.79939,0.0257272,3.35591e-05,-5.66387e-08,2.24546e-11,-13112.8,10.0042], Tmin=(10,'K'), Tmax=(904.437,'K')), + NASAPolynomial(coeffs=[3.58758,0.04353,-2.39389e-05,6.36208e-09,-6.59015e-13,-13764.3,7.19114], Tmin=(904.437,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-13.276,'kJ/mol'), + E0 = (-108.999,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (228.648,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1918,30 +6261,30 @@ ) entry( - index = 56, - label = "r005588", + index = 179, + label = "r006320", 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,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,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 {4,S} +9 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[4.0933,-0.00914814,0.000160807,-2.86387e-07,1.61867e-10,-31226.3,9.75233], Tmin=(10,'K'), Tmax=(573.958,'K')), + NASAPolynomial(coeffs=[1.55657,0.0348779,-2.3108e-05,7.21398e-09,-8.53207e-13,-31369.1,16.8016], Tmin=(573.958,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-115.324,'kJ/mol'), + E0 = (-259.65,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (199.547,'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 = @@ -1951,29 +6294,36 @@ ) entry( - index = 57, - label = "r005763", + index = 180, + label = "r006396", molecule = """ -1 O u0 p2 c0 {3,S} {5,S} -2 N u0 p1 c0 {4,S} {5,D} -3 C u0 p0 c0 {1,S} {4,D} {6,S} -4 C u0 p0 c0 {2,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} +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.1275,0.0765231,-0.000199038,3.42298e-07,-2.13476e-10,-66436.3,12.6431], Tmin=(10,'K'), Tmax=(541.259,'K')), + NASAPolynomial(coeffs=[1.34206,0.0527094,-3.04805e-05,8.36136e-09,-8.87152e-13,-65700.9,25.1686], Tmin=(541.259,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-28.2297,'kJ/mol'), + E0 = (-552.42,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (182.918,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), ), shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", longDesc = @@ -1983,29 +6333,33 @@ ) entry( - index = 58, - label = "r005826", + index = 181, + label = "r006798", molecule = """ -1 O u0 p2 c0 {4,D} -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 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,D} {4,S} {11,S} +7 C u0 p0 c0 {2,D} {3,S} {12,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 {6,S} +12 H u0 p0 c0 {7,S} """, thermo = NASA( polynomials = [ - 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')), + NASAPolynomial(coeffs=[3.61896,0.0310019,1.38437e-05,-4.18429e-08,1.98312e-11,-15632.7,9.8542], Tmin=(10,'K'), Tmax=(790.923,'K')), + NASAPolynomial(coeffs=[3.58678,0.041322,-2.49921e-05,7.12884e-09,-7.80492e-13,-15945.3,7.99349], Tmin=(790.923,'K'), Tmax=(3000,'K')), ], Tmin = (10,'K'), Tmax = (3000,'K'), - E0 = (-248.928,'kJ/mol'), + E0 = (-130.021,'kJ/mol'), Cp0 = (33.2579,'J/(mol*K)'), - CpInf = (174.604,'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 = @@ -2015,7 +6369,7 @@ ) entry( - index = 59, + index = 182, label = "r007269", molecule = """ @@ -2049,7 +6403,43 @@ ) entry( - index = 60, + index = 183, + label = "r007773", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {6,S} {7,S} {11,S} +3 N u0 p1 c0 {4,S} {7,S} {12,S} +4 N u0 p1 c0 {3,S} {6,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83021,0.0138801,0.000103183,-2.19465e-07,1.39626e-10,-10282.8,10.7154], Tmin=(10,'K'), Tmax=(498.756,'K')), + NASAPolynomial(coeffs=[1.65741,0.0443936,-2.79465e-05,8.42273e-09,-9.74057e-13,-10228.9,18.0545], Tmin=(498.756,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-85.5207,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'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 = 184, label = "r007945", molecule = """ @@ -2083,7 +6473,7 @@ ) entry( - index = 61, + index = 185, label = "r008828", molecule = """ @@ -2120,7 +6510,80 @@ ) entry( - index = 62, + index = 186, + label = "r009289", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37801,0.0505732,-3.17767e-05,1.00978e-08,-1.28997e-12,598.192,12.7676], Tmin=(10,'K'), Tmax=(1541.05,'K')), + NASAPolynomial(coeffs=[11.6551,0.0307784,-1.41538e-05,3.18545e-09,-2.84018e-13,-2153.52,-31.3951], Tmin=(1541.05,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (4.9002,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'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 = 187, + label = "r009379", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {2,T} {4,S} +7 C u0 p0 c0 {5,T} {10,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72675,0.0266593,0.000106216,-4.98068e-07,6.14774e-10,28496.2,12.733], Tmin=(10,'K'), Tmax=(289.873,'K')), + NASAPolynomial(coeffs=[4.45768,0.0340904,-2.28844e-05,7.31646e-09,-8.89663e-13,28380.2,8.84239], Tmin=(289.873,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (236.962,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 188, label = "r009513", molecule = """ @@ -2156,7 +6619,118 @@ ) entry( - index = 63, + index = 189, + label = "r009772", + molecule = +""" +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39971,0.0588001,-0.000124397,2.24483e-07,-1.62875e-10,-12685.8,12.3694], Tmin=(10,'K'), Tmax=(438.48,'K')), + NASAPolynomial(coeffs=[3.71663,0.0429733,-2.60032e-05,7.60365e-09,-8.59888e-13,-12589.2,12.5198], Tmin=(438.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-105.493,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'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 = 190, + label = "r009945", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {3,D} {6,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.15066,0.0823308,-0.000280165,5.23265e-07,-3.57862e-10,-46049.6,10.3415], Tmin=(10,'K'), Tmax=(458.584,'K')), + NASAPolynomial(coeffs=[5.71541,0.031094,-1.81544e-05,5.10699e-09,-5.57385e-13,-45981.3,3.2769], Tmin=(458.584,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-382.899,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 191, + label = "r010345", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {4,S} {5,S} {13,S} +3 N u0 p1 c0 {7,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76587,0.0185473,0.000164042,-3.92394e-07,2.82824e-10,-15338,10.4026], Tmin=(10,'K'), Tmax=(444.339,'K')), + NASAPolynomial(coeffs=[1.54928,0.0584459,-3.79761e-05,1.17231e-08,-1.38113e-12,-15337.9,17.0828], Tmin=(444.339,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-127.545,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'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 = 192, label = "r010419", molecule = """ @@ -2193,7 +6767,79 @@ ) entry( - index = 64, + index = 193, + label = "r010564", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {7,D} +3 N u0 p1 c0 {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.68656,0.028609,6.8426e-05,-1.47108e-07,8.07383e-11,-37127.5,10.55], Tmin=(10,'K'), Tmax=(636.768,'K')), + NASAPolynomial(coeffs=[3.62428,0.0500262,-3.15552e-05,9.42363e-09,-1.07592e-12,-37545.8,7.47521], Tmin=(636.768,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-308.738,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'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 = 194, + label = "r011399", + molecule = +""" +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 N u0 p1 c0 {6,S} {7,S} {8,S} +4 N u0 p1 c0 {6,S} {9,S} {10,S} +5 N u0 p1 c0 {1,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87916,0.00725781,0.000128337,-2.66523e-07,1.64035e-10,-19723.5,11.2851], Tmin=(10,'K'), Tmax=(550.334,'K')), + NASAPolynomial(coeffs=[3.50068,0.0368306,-2.53731e-05,8.23851e-09,-1.01077e-12,-20088,9.19478], Tmin=(550.334,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-164.036,'kJ/mol'), + Cp0 = (33.2579,'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 = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 195, label = "r011443", molecule = """ @@ -2228,7 +6874,7 @@ ) entry( - index = 65, + index = 196, label = "r011506", molecule = """ @@ -2263,7 +6909,7 @@ ) entry( - index = 66, + index = 197, label = "r011937", molecule = """