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Radical solvation thermo groups #62

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merged 3 commits into from
Apr 1, 2015

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These values correct the Abraham 'A' values for radicals that had been saturated with H's when looking up the solvation. Goes along with pull request ReactionMechanismGenerator/RMG-Py#364 in RMG-Py

These groups are radical corrections to the H bonding 'A' value.
We use them after we calculate solvation thermo for a saturated
structure that we made by saturating radicals with hydrogens.
bslakman added 2 commits April 1, 2015 11:31
Radical groups were added for all Platts groups that have an A value,
if they'd come about by saturating with H.
For some reason, there was no data for this group despite there being a Platts group. Allows ammonia unit test to pass.
connie added a commit that referenced this pull request Apr 1, 2015
Radical solvation thermo groups
@connie connie merged commit c602f61 into ReactionMechanismGenerator:master Apr 1, 2015
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2 participants