codecov[bot]
commented
4 months ago Codecov Report
All modified and coverable lines are covered by tests :white_check_mark:
Project coverage is 73.81%. Comparing base (
dfe93dd) to head (4b927d5).
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #736 +/- ## ======================================= Coverage 73.80% 73.81% ======================================= Files 99 99 Lines 27352 27352 Branches 5718 5718 ======================================= + Hits 20187 20189 +2 + Misses 5738 5737 -1 + Partials 1427 1426 -1 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/736/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/736/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `73.81% <100.00%> (+<0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator#carryforward-flags-in-the-pull-request-comment) to find out more.:umbrella: View full report in Codecov by Sentry.
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alongd
The bond distance suggested in earlier version was 1.1 ångström, while based on experimental results, it is 1.988 ångström (based on https://cms.gutow.uwosh.edu/gutow/Chem371_F19/KGTS/Cl2/Cl2.html). This caused issues with convergence for the Molpro software when trying to optimize the species geometry.