{"action":"created","issue":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/1502","repository_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py","labels_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/1502/labels{/name}","comments_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/1502/comments","events_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/1502/events","html_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1502","id":375587402,"node_id":"MDExOlB1bGxSZXF1ZXN0MjI2OTk4MzI3","number":1502,"title":"Revert changes to CBS-QB3 bond corrections in Cantherm","user":{"login":"mliu49","id":10817103,"node_id":"MDQ6VXNlcjEwODE3MTAz","avatar_url":"https://avatars1.githubusercontent.com/u/10817103?v=4","gravatar_id":"","url":"https://api.github.com/users/mliu49","html_url":"https://github.com/mliu49","followers_url":"https://api.github.com/users/mliu49/followers","following_url":"https://api.github.com/users/mliu49/following{/other_user}","gists_url":"https://api.github.com/users/mliu49/gists{/gist_id}","starred_url":"https://api.github.com/users/mliu49/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mliu49/subscriptions","organizations_url":"https://api.github.com/users/mliu49/orgs","repos_url":"https://api.github.com/users/mliu49/repos","events_url":"https://api.github.com/users/mliu49/events{/privacy}","received_events_url":"https://api.github.com/users/mliu49/received_events","type":"User","site_admin":false},"labels":[{"id":632851966,"node_id":"MDU6TGFiZWw2MzI4NTE5NjY=","url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/labels/Complexity:%20Low","name":"Complexity: Low","color":"1d76db","default":false},{"id":467851724,"node_id":"MDU6TGFiZWw0Njc4NTE3MjQ=","url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/labels/Module:%20Cantherm","name":"Module: Cantherm","color":"c2e0c6","default":false},{"id":632851360,"node_id":"MDU6TGFiZWw2MzI4NTEzNjA=","url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/labels/Status:%20Review%20Needed","name":"Status: Review Needed","color":"fbca04","default":false}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":6,"created_at":"2018-10-30T16:43:12Z","updated_at":"2018-11-09T22:48:34Z","closed_at":null,"author_association":"CONTRIBUTOR","pull_request":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/pulls/1502","html_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1502","diff_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1502.diff","patch_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1502.patch"},"body":"<!--\r\nThanks for contributing a pull request! Please try to provide as much detail as possible to help the reviewer understand your work.\r\nYou can also add the appropriate labels to describe the topic of the pull request and the type of changes you're making.\r\n-->\r\n\r\n### Motivation or Problem\r\nTemporary solution to #1476, where we found that the Paraskevas BACs for CBS-QB3 were not accurate for aromatic species.\r\n\r\nLong-term, it would be best to fit new corrections ourselves, to a larger training set of compounds.\r\n\r\n### Description of Changes\r\nThe default BACs for CBS-QB3 have been reverted to the Petersson values. We showed for a few aromatics that they are more accurate than the Paraskevas values, and it's also possible that mixing the two sets of BACs would result in inaccurate results for many other species classes.\r\n\r\nThe Paraskevas values have been added as a separate model chemistry, `cbs-qb3-paraskevas`, and comments have been added in the code and documentation explaining it.\r\n\r\n### Testing\r\nI've tested that `CBS-QB3-Paraskevas` can be specified in an input file to get the desired results. I'm not sure if there's much more to test.\r\n\r\n### Reviewer Tips\r\nLet me know if you think this is a good fix for now. Also, whether you think the default should be Paraskevas or Petersson."},"comment":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/comments/437519535","html_url":"https://github.com/ReactionMechanismGenerator/RMG-Py/pull/1502#issuecomment-437519535","issue_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/issues/1502","id":437519535,"node_id":"MDEyOklzc3VlQ29tbWVudDQzNzUxOTUzNQ==","user":{"login":"mliu49","id":10817103,"node_id":"MDQ6VXNlcjEwODE3MTAz","avatar_url":"https://avatars1.githubusercontent.com/u/10817103?v=4","gravatar_id":"","url":"https://api.github.com/users/mliu49","html_url":"https://github.com/mliu49","followers_url":"https://api.github.com/users/mliu49/followers","following_url":"https://api.github.com/users/mliu49/following{/other_user}","gists_url":"https://api.github.com/users/mliu49/gists{/gist_id}","starred_url":"https://api.github.com/users/mliu49/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/mliu49/subscriptions","organizations_url":"https://api.github.com/users/mliu49/orgs","repos_url":"https://api.github.com/users/mliu49/repos","events_url":"https://api.github.com/users/mliu49/events{/privacy}","received_events_url":"https://api.github.com/users/mliu49/received_events","type":"User","site_admin":false},"created_at":"2018-11-09T22:48:34Z","updated_at":"2018-11-09T22:48:34Z","author_association":"CONTRIBUTOR","body":"The numbers for Paraskevas is using the combined set of BACs (current master). Using Paraskevas alone would not provide corrections for many bond types.\r\n\r\nI'm running two nitro compounds and nitroxyl (N=O). I couldn't find good experimental numbers for CN=O or CCN=O."}}
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