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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?
The text was updated successfully, but these errors were encountered:
PengZhang13
changed the title
Looks like a typo in rate rules file
Looks like there is a typo in rate rules file
Apr 14, 2016
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?
The text was updated successfully, but these errors were encountered: