Rotational Barriers for Singlet and Triplet Biaryls ...
Rotational barriers for a set of biaryls calculated at force field, semiempirical, and quantum mechanical levels. A .csv file enumerating SMILES strings investigated at the force field level along with approximate rotational barriers is provided. At the semiempirical and quantum mechanical levels, r...
| Main Authors: | , |
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| Format: | Dataset |
| Language: | unknown |
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Zenodo
2023
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| Subjects: | |
| Online Access: | https://dx.doi.org/10.5281/zenodo.7990908 https://zenodo.org/record/7990908 |
| Summary: | Rotational barriers for a set of biaryls calculated at force field, semiempirical, and quantum mechanical levels. A .csv file enumerating SMILES strings investigated at the force field level along with approximate rotational barriers is provided. At the semiempirical and quantum mechanical levels, raw ORCA outputs are included, along with .csv files including SMILES strings to describe the indexing scheme. Additionally, fragment structures used for virtual cross-coupling are provided as lists of SMILES strings in .smi format. ... |
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