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Changed some more unit errors and removed a rule.
The rule was creating rates more than 10 orders of magnitude lower than anything else in the family. It has a reference, but we were unable to find the reaction in the reference.
1 parent bd0c7e4 commit a018708

2 files changed

Lines changed: 15 additions & 15 deletions

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input/kinetics/families/H_Abstraction/NIST/reactions.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -38386,7 +38386,7 @@
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label = "C6H12 + HO2 <=> H2O2 + C6H11",
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degeneracy = 12,
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kinetics = Arrhenius(
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A = (0.112, 'm^3/(mol*s)'),
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A = (1.58e+11, 'm^3/(mol*s)'),
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n = 2.5,
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Ea = (59.199, 'kJ/mol'),
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T0 = (1, 'K'),

input/kinetics/families/H_Abstraction/rules.py

Lines changed: 14 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -6065,20 +6065,20 @@
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shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
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)
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entry(
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index = 2007,
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label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
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kinetics = ArrheniusEP(
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A = (2.03e-12, 'cm^3/(mol*s)'),
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n = 0,
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alpha = 0,
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E0 = (8.31, 'kcal/mol'),
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Tmin = (300, 'K'),
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Tmax = (2000, 'K'),
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),
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rank = 1,
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shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
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)
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# entry(
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# index = 2007,
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# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
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# kinetics = ArrheniusEP(
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# A = (2.03e-12, 'cm^3/(mol*s)'),
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# n = 0,
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# alpha = 0,
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# E0 = (8.31, 'kcal/mol'),
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# Tmin = (300, 'K'),
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# Tmax = (2000, 'K'),
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# ),
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# rank = 1,
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# shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
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# )
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entry(
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index = 2008,

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