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alongd committed Nov 13, 2023
1 parent e0634db commit e249fb7
Showing 1 changed file with 0 additions and 22 deletions.
22 changes: 0 additions & 22 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
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""",
)

entry(
index=385,
label='HO2 + HNO <=> O2 + NH2O',
kinetics=Arrhenius(A=(0.00447159, 'cm^3/(mol*s)'), n=3.94392, Ea=(18.1401, 'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[GrinbergDana2024]""",
longDesc=
u"""
x86
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
Also available in reverse from [Sarathy2022], also in NOx2018, Glarborg-Zhang, Glarborg-Gimmenz.
Our rate in our direction is faster at lower Ts.
kinetics = Arrhenius (A=(1.110e0, 'cm^3/(mol*s)'), n=3.489, Ea=(13900, 'cal/mol'),
T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')),
shortDesc = [Sarathy2022],
Table S2, Reaction R1, doublet surface.
Optimized and characterized the stationary points of the PESs with the ROCCSD method (Detailed in Table 1).
""",
)

entry(
index=386,
label='HO2 + N2H2 <=> NNH + H2O2',
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