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Phenoxy thermo problems? #20

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rwest opened this issue Aug 26, 2013 · 1 comment
Closed

Phenoxy thermo problems? #20

rwest opened this issue Aug 26, 2013 · 1 comment

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@rwest
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rwest commented Aug 26, 2013

See ReactionMechanismGenerator/RMG-Java#287 for details.
I am cross-posting here in case it is a general database issue not an RMG-Java problem.
@enochd
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enochd commented Feb 6, 2014

It seems like there are a number of issues here. For one, RMG-Java now estimates the thermochem of phenoxy slightly differently than 10 months ago (no surprise there), but still improperly (and now thinks the symmetry number is 4?) while deciding the ring correction should be 2,5-cyclohexadieone. RMG-Py does a more accurate job. Will look into this, but just wanted to post this comment in case someone else has already worked these kinks out.

agvandeputte pushed a commit to agvandeputte/RMG-Java that referenced this issue Feb 9, 2014
Changes to thermo groups. Fixed phenoxy issue ReactionMechanismGenera…
cafb9a1 
…tor/RMG-database#20
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