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Bad guess of kinetics in H Abstraction family tree

Open sevyharris opened this issue 1 year ago • 0 comments
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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 avatar May 30 '24 18:05 sevyharris