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Added kinetics "CH3OH+H=CH3+H2O" #686

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Added kinetics "CH3OH+H=CH3+H2O" #686

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c78106e
Jeehyun Yang added CH3OH+H=CH3+H2O channel. Calculation done by S.J. …
jeehyuny Mar 25, 2025
fa88020
corrected balancing
jeehyuny Mar 25, 2025
e016496
fixed activation energy
jeehyuny Mar 25, 2025
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8 changes: 8 additions & 0 deletions input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py
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Expand Up @@ -11208,3 +11208,11 @@
shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO""",
)

entry(
index = 586,
label = "CH3OH + H <=> CH3 + H2O",
degeneracy = 1,
kinetics = Arrhenius(A=(2.9558e+5, 'cm^3/(mol*s)'), n=2.485, Ea=(5223, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""Added from Moses et al., Astrophysical Journal, 737:15 (37pp), 2011. The ab-initio calculation was done by Stephen J. Klippenstein at the QCISD(T)/CBS//QCISD(T)/cc-pVTZ with the spin-restricted formalism using the MOLPRO""",
)

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