ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Bad guess of kinetics in H Abstraction family tree
@sevyharris is already working on this.
Since May 30, 2024.
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Description
The RMG rules kinetics guess for this reaction is not good:
+
=
+
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
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