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Bad guess of kinetics in H Abstraction family tree #651

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sevyharris opened this issue May 30, 2024 · 0 comments
Open

Bad guess of kinetics in H Abstraction family tree #651

sevyharris opened this issue May 30, 2024 · 0 comments
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@sevyharris
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https://github.com/ReactionMechanismGenerator/RMG-database/blob/b09290cd348f3bf695e80e13c32aba53ee35945a/input/kinetics/families/H_Abstraction/training/reactions.py#L8496

The RMG rules kinetics guess for this reaction is not good:
image + image = image + image

It has a negative barrier and large temperature exponent.

It looks like it was copied into the database as a training reaction (training reaction number 450) based on an old rate rule for the propane (primary) radical and this is a secondary butane.

Here's the long description:
Average of [ROOH_pri;C_rad/H/Cs\H3/Cs\H3] Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction

Example

@sevyharris sevyharris self-assigned this May 30, 2024
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