Retroene rotor scans #572
Closed
Retroene rotor scans #572
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Merged
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR updates the values of retroene training reactions added in PR #523 by incorporating rotor scans and then refitting the rate tree. In general, the standard deviation of ln(k) is lower now after updating the values. All species were calculated at
CCSD(T)-F12a/cc-pVDZ-F12//ωB97X-D3/def2-TZVP. A thorough conformer search was done with ACS on the reactant, TS, and product. 1D rotor scans were also done on the reactant, TS, and product. All scans start and end in the same place and have the lowest energy well at 0 degrees. The notebook below hasassert glog.successwhich was True for all species. Also included in the zip file is the notebook for running ATG to refit the rate rules. This PR should be merged in after #571.notebooks.zip