From 250e300604bec40b3596e77671085fd387373cdf Mon Sep 17 00:00:00 2001 From: jonzheng Date: Mon, 14 Jun 2021 13:50:10 -0400 Subject: [PATCH] ran BM fitting notebook --- .../groups.py | 256 ++++-------------- .../rules.py | 94 ++++++- .../training/dictionary.txt | 56 ++-- .../training/reactions.py | 28 +- 4 files changed, 181 insertions(+), 253 deletions(-) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index 626d8c3f79..a7f17a67f7 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -2,16 +2,18 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/groups" -shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" -longDesc = u""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ -template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False) +template(reactants=["Root"], products=["CH_C_unsaturated"], ownReverse=False) reverse = "SingletCarbenefromMultipleBond" - reversible = True + +autoGenerated = False + recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*3'], @@ -23,259 +25,95 @@ entry( index = 0, - label = "singletcarbene_CH", + label = "Root", group = """ -1 *1 C u0 p1 c0 {2,[S,D]} -2 *2 C u0 {1,[S,D]} {3,S} -3 *3 H u0 {2,S} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} """, kinetics = None, ) entry( index = 1, - label = "singletcarbene", + label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C", group = """ -1 *1 C u0 p1 c0 +1 *2 C u0 {2,S} {3,[S,D]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} +4 C u0 {1,S} """, kinetics = None, ) entry( index = 2, - label = "CH", + label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R", group = """ -1 *2 C u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {3,[S,D]} {4,S} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 r1 {1,[S,D]} +4 C u0 r1 {1,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} +6 R!H ux {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 3, - label = "fulvene_backbone", + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C", group = """ -1 *2 C u0 {2,S} {6,S} {7,S} -2 C u0 {1,S} {3,S} {5,D} -3 C u0 {2,S} {4,D} -4 C u0 {3,D} {6,S} -5 C u0 {2,D} -6 *1 C u0 p1 c0 {1,S} {4,S} -7 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,[B,D,T]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,S} +4 C ux {1,[B,D,T]} """, kinetics = None, ) entry( index = 4, - label = "benzene_backbone", + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", group = """ -1 *2 C u0 {2,S} {6,S} {7,S} -2 C u0 {1,S} {3,D} -3 C u0 {2,D} {4,S} -4 C u0 {3,S} {5,D} -5 C u0 {4,D} {6,S} -6 *1 C u0 p1 c0 {1,S} {5,S} -7 *3 H u0 {1,S} +1 *2 C u0 r1 {2,S} {3,S} {4,[B,D,T]} +2 *3 H u0 r0 {1,S} +3 *1 C u0 p1 c0 r1 {1,S} {5,[S,D,T,B]} +4 C ux r1 {1,[B,D,T]} +5 C ux r1 {3,[S,D,T,B]} {6,S} +6 C u0 r1 {5,S} """, kinetics = None, ) entry( index = 5, - label = "CsJ2-C", - group = -""" -1 *1 C u0 p1 c0 {2,S} -2 *2 C u0 {1,S} {3,S} -3 *3 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 6, - label = "CdJ2=C", - group = -""" -1 *1 C u0 p1 c0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "CdJ2", - group = -""" -1 *1 C2d u0 p1 c0 -""", - kinetics = None, -) - -entry( - index = 8, - label = "CsJ2H", - group = -""" -1 *1 C2s u0 p1 c0 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 9, - label = "CsJ2C", - group = -""" -1 *1 C2s u0 p1 c0 {2,S} -2 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 10, - label = "CsJ2(CsC)", - group = -""" -1 *1 C2s u0 p1 c0 {2,S} -2 Cs u0 {1,S} {3,S} -3 C u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 11, - label = "CsJ2(C=C)", - group = -""" -1 *1 C2s u0 p1 c0 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 12, - label = "CdH2", - group = -""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 13, - label = "CdHC", - group = -""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "CH3", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "CH2(C)", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "CH2(C=C)", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 C u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 17, - label = "CH(C)C", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} -4 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "CH=C", + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 C u0 {1,D} +1 *2 C u0 r1 {2,S} {3,S} {4,[B,D,T]} +2 *3 H u0 r0 {1,S} +3 *1 C u0 p1 c0 r1 {1,S} {5,[S,D,T,B]} +4 C ux r1 {1,[B,D,T]} +5 C ux r1 {3,[S,D,T,B]} {6,[B,D,T]} +6 C u0 r1 {5,[B,D,T]} """, kinetics = None, ) tree( """ -L1: singletcarbene_CH - L2: fulvene_backbone - L2: benzene_backbone - L2: CsJ2-C - L2: CdJ2=C -L1: singletcarbene - L2: CdJ2 - L2: CsJ2H - L2: CsJ2C - L3: CsJ2(CsC) - L3: CsJ2(C=C) -L1: CH - L2: CdH2 - L2: CdHC - L2: CH3 - L2: CH2(C) - L3: CH2(C=C) - L2: CH(C)C - L2: CH=C +L1: Root + L2: Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C + L3: Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R + L2: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C + L3: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + L3: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H """ ) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py index b8a170f5ea..45c05316ab 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py @@ -2,7 +2,97 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/rules" -shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" -longDesc = u""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.95159e+18,'s^-1'), n=-1.97082, w0=(539000,'J/mol'), E0=(112289,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8305765209480382, var=17.041866923497537, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 10.36278215827023"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 10.36278215827023""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 10.36278215827023 +""", +) + +entry( + index = 2, + label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1234.65,'s^-1'), n=2.90797, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.0720040911798123, var=5.164887496394838, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 9.762079318807448"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.762079318807448""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.762079318807448 +""", +) + +entry( + index = 3, + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.19752e-13,'s^-1'), n=7.15292, w0=(539000,'J/mol'), E0=(-2634.85,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.22451706692118498, var=51.16218975222221, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 14.903532113840376"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 14.903532113840376""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 14.903532113840376 +""", +) + +entry( + index = 4, + label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(8.067e+10,'s^-1'), n=0.649, w0=(539000,'J/mol'), E0=(53900,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!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_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!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_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(1.61832e+16,'s^-1'), n=-0.885455, w0=(539000,'J/mol'), E0=(109382,'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-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", + kinetics = ArrheniusBM(A=(4.66894e+13,'s^-1'), n=-1.27142, w0=(539000,'J/mol'), E0=(78261.5,'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-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt index a0120f0311..5a273e5a33 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt @@ -12,6 +12,34 @@ C6H6 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} +C6H6-2 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {4,S} {7,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 *3 H u0 p0 c0 {5,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 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + C6H6-4 1 *2 C u0 p0 c0 {2,S} {6,D} {8,S} 2 C u0 p0 c0 {1,S} {3,D} {9,S} @@ -68,34 +96,6 @@ C6H6-7 11 H u0 p0 c0 {4,S} 12 *3 H u0 p0 c0 {5,S} -C6H6-2 -1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -3 C u0 p0 c0 {1,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 *1 C u0 p0 c0 {2,D} {4,S} {7,S} -6 C u0 p0 c0 {1,D} {11,S} {12,S} -7 *3 H u0 p0 c0 {5,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 {6,S} -12 H u0 p0 c0 {6,S} - -C6H6-3 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 C u0 p0 c0 {2,D} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {6,S} {12,S} -6 *1 C u0 p1 c0 {1,S} {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} - C6H6-8 1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} 2 C u0 p0 c0 {1,S} {4,D} {9,S} diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index 2b8dff0ff5..cbd145dd3d 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,11 +11,11 @@ index = 0, label = "C6H6 <=> C6H6-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.067e+10,'s^-1'), n=0.649, Ea=(8.03,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: A <=> IV """, ) @@ -24,11 +24,11 @@ index = 1, label = "C6H6-3 <=> C6H6-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.454e+12,'s^-1'), n=0.178, Ea=(0.205,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: IX <=> VII """, ) @@ -37,11 +37,11 @@ index = 2, label = "C6H6-5 <=> C6H6-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.865e+11,'s^-1'), n=0.577, Ea=(29.169,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: X <=> IX """, ) @@ -50,11 +50,11 @@ index = 3, label = "C6H6-7 <=> C6H6-8", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.355e+12,'s^-1'), n=0.294, Ea=(35.954,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: X <=> XI """, )