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

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PengZhang13 opened this issue Apr 14, 2016 · 2 comments
Closed

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

PengZhang13 opened this issue Apr 14, 2016 · 2 comments

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@PengZhang13
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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?

@PengZhang13 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
@connie
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connie commented Apr 14, 2016

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
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nyee commented Jun 15, 2016

Fixed with #101

@nyee nyee closed this as completed Jun 15, 2016
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