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Rate coefficient units of some reactions need to be revisited #284

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agi-jaguar opened this issue Aug 29, 2024 · 0 comments
Open

Rate coefficient units of some reactions need to be revisited #284

agi-jaguar opened this issue Aug 29, 2024 · 0 comments

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@agi-jaguar
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agi-jaguar commented Aug 29, 2024

In the case of the H + SO -> HSO reaction (data is from Sulfur/GlaborgMarchall/68), the unit appears as m9/mol3/s on the RMG website when doing the kinetics search.

However, this seems not reasonable to me so when I directly went to the RMG-database, I found out that

entry(
    index = 68,
    label = "SO + H <=> HSO",
    degeneracy = 1,
    kinetics = ThirdBody(
        arrheniusLow = Arrhenius(
            A = (1.9e+20, 'cm^6/(mol^2*s)'),
            n = -1.31,
            Ea = (662, 'cal/mol'),
            T0 = (1, 'K'),
        ),
        efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5},
    ),
    longDesc = 
u"""
PM ab initio
""",
)

As you can see, the unit in the database seems to be fine. I think there is an issue on the website when printing out the unit of the reaction.

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