ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
When comparing calculations with the RMG database, multiplicity isn't considered
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@mefuller is already working on this.
Since Jan 1, 2021.
Good first issue
Module: rmgdb
- Dominant language
- Python
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Description
After calculating thermo for singlet NCN, the parity plot compares the thermo to the triplet NCN from thermo_DFT_CCSDTF12_BAC
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