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Changed some more unit errors and removed a rule.
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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.
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nyee committed Oct 25, 2017
1 parent bd0c7e4 commit a018708
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Showing 2 changed files with 15 additions and 15 deletions.
2 changes: 1 addition & 1 deletion input/kinetics/families/H_Abstraction/NIST/reactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -38386,7 +38386,7 @@
label = "C6H12 + HO2 <=> H2O2 + C6H11",
degeneracy = 12,
kinetics = Arrhenius(
A = (0.112, 'm^3/(mol*s)'),
A = (1.58e+11, 'm^3/(mol*s)'),
n = 2.5,
Ea = (59.199, 'kJ/mol'),
T0 = (1, 'K'),
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28 changes: 14 additions & 14 deletions input/kinetics/families/H_Abstraction/rules.py
Original file line number Diff line number Diff line change
Expand Up @@ -6065,20 +6065,20 @@
shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
)

entry(
index = 2007,
label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
kinetics = ArrheniusEP(
A = (2.03e-12, 'cm^3/(mol*s)'),
n = 0,
alpha = 0,
E0 = (8.31, 'kcal/mol'),
Tmin = (300, 'K'),
Tmax = (2000, 'K'),
),
rank = 1,
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""",
)
# entry(
# index = 2007,
# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4",
# kinetics = ArrheniusEP(
# A = (2.03e-12, 'cm^3/(mol*s)'),
# n = 0,
# alpha = 0,
# E0 = (8.31, 'kcal/mol'),
# Tmin = (300, 'K'),
# Tmax = (2000, 'K'),
# ),
# rank = 1,
# 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""",
# )

entry(
index = 2008,
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