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...
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Zenodo
2023
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| Online Access: | https://dx.doi.org/10.5281/zenodo.7990908 https://zenodo.org/record/7990908 |
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ftdatacite:10.5281/zenodo.7990908 |
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openpolar |
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ftdatacite:10.5281/zenodo.7990908 2023-07-23T04:21:15+02:00 Rotational Barriers for Singlet and Triplet Biaryls ... Deobald, Jackson L. Knowles, Robert R. 2023 https://dx.doi.org/10.5281/zenodo.7990908 https://zenodo.org/record/7990908 unknown Zenodo https://dx.doi.org/10.5281/zenodo.7990907 Embargoed Access Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 info:eu-repo/semantics/embargoedAccess dataset Dataset 2023 ftdatacite https://doi.org/10.5281/zenodo.799090810.5281/zenodo.7990907 2023-07-03T18:46:54Z 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. ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
| institution |
Open Polar |
| collection |
DataCite Metadata Store (German National Library of Science and Technology) |
| op_collection_id |
ftdatacite |
| language |
unknown |
| description |
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. ... |
| format |
Dataset |
| author |
Deobald, Jackson L. Knowles, Robert R. |
| spellingShingle |
Deobald, Jackson L. Knowles, Robert R. Rotational Barriers for Singlet and Triplet Biaryls ... |
| author_facet |
Deobald, Jackson L. Knowles, Robert R. |
| author_sort |
Deobald, Jackson L. |
| title |
Rotational Barriers for Singlet and Triplet Biaryls ... |
| title_short |
Rotational Barriers for Singlet and Triplet Biaryls ... |
| title_full |
Rotational Barriers for Singlet and Triplet Biaryls ... |
| title_fullStr |
Rotational Barriers for Singlet and Triplet Biaryls ... |
| title_full_unstemmed |
Rotational Barriers for Singlet and Triplet Biaryls ... |
| title_sort |
rotational barriers for singlet and triplet biaryls ... |
| publisher |
Zenodo |
| publishDate |
2023 |
| url |
https://dx.doi.org/10.5281/zenodo.7990908 https://zenodo.org/record/7990908 |
| genre |
Orca |
| genre_facet |
Orca |
| op_relation |
https://dx.doi.org/10.5281/zenodo.7990907 |
| op_rights |
Embargoed Access Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 info:eu-repo/semantics/embargoedAccess |
| op_doi |
https://doi.org/10.5281/zenodo.799090810.5281/zenodo.7990907 |
| _version_ |
1772186593305559040 |