Looks like there is a typo in rate rules file

ReactionMechanismGenerator / RMG-database

The database of chemical parameters used with Reaction Mechanism Generator

http://rmg.mit.edu/database/

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Looks like there is a typo in rate rules file #96

Closed PengZhang13 closed 8 years ago

PengZhang13 commented 8 years ago

Location: RMG-database\input\kinetics\families\H_Abstraction\rules.py Line: 2038 / Entry 205 “E0 = (1.45, 'kcal/mol') “

I think it should be a negative value as -1.45

I checked the source literature. It looks like the parameters for this entry are taken from the rate for i-Butane T000 site. They were written as logA = 3.41, n = 1.9, B = -730 in the original paper. Then we have B*1.987/1000= -1.45 So maybe it's a typo in the rate rules file?

connie commented 8 years ago

Probably is a typo if the original paper says so. Can you make the edit and create a pull request with link to the literature source?

nyee commented 8 years ago

Fixed with #101