Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Radical solvation thermo groups #62

Merged
merged 3 commits into from
Apr 1, 2015

Conversation

bslakman
Copy link
Member

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.
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
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants