DFT_dataset (with logs; M06-2X/def2-TZVP)
<p dir="ltr">DFT dataset containing 1582 reactions.</p><p dir="ltr">In the csv file of this dataset:<br>- The ID code of the reaction that enables to group together the reactions with the same reactants<br>- The R number of the reaction<br>- Th...
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| منشور في: |
2025
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| _version_ | 1852020756568866816 |
|---|---|
| author | Maxime Ferrer (21033647) |
| author_facet | Maxime Ferrer (21033647) |
| author_role | author |
| dc.creator.none.fl_str_mv | Maxime Ferrer (21033647) |
| dc.date.none.fl_str_mv | 2025-05-06T06:30:31Z |
| dc.identifier.none.fl_str_mv | 10.6084/m9.figshare.28936460.v1 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/dataset/DFT_dataset_with_logs_M06-2X_def2-TZVP_/28936460 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Computational chemistry Diels Alder reaction Diels Alder cycloadditions DFT calculations M06-2X/def2-TZVP |
| dc.title.none.fl_str_mv | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| dc.type.none.fl_str_mv | Dataset info:eu-repo/semantics/publishedVersion dataset |
| description | <p dir="ltr">DFT dataset containing 1582 reactions.</p><p dir="ltr">In the csv file of this dataset:<br>- The ID code of the reaction that enables to group together the reactions with the same reactants<br>- The R number of the reaction<br>- The fully mapped smiles code of the reaction<br>- The activation free energy of the reaction (G(TS) = G(TS) - G(monomer 1) - G(monomer 2))<br>- The reaction free energy (DrG = G(product) - G(monomer 1) - G(monomer 2))</p><p dir="ltr">- All the energies are given in kcal/mol and were calculated at the M06-2X/def2-TZVP level.</p><p dir="ltr">In each reaction subdirectory:<br>- Geometry of the monomers</p><p dir="ltr">- Geometry of the pre-reactive complex at xTB level <br>- Geometry of the transition state and log file</p><p dir="ltr">- Geometry of the product and log file</p> |
| eu_rights_str_mv | openAccess |
| id | Manara_bc834d1bbf43a8deda7d438dcc39267d |
| identifier_str_mv | 10.6084/m9.figshare.28936460.v1 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/28936460 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | DFT_dataset (with logs; M06-2X/def2-TZVP)Maxime Ferrer (21033647)Computational chemistryDiels Alder reactionDiels Alder cycloadditionsDFT calculationsM06-2X/def2-TZVP<p dir="ltr">DFT dataset containing 1582 reactions.</p><p dir="ltr">In the csv file of this dataset:<br>- The ID code of the reaction that enables to group together the reactions with the same reactants<br>- The R number of the reaction<br>- The fully mapped smiles code of the reaction<br>- The activation free energy of the reaction (G(TS) = G(TS) - G(monomer 1) - G(monomer 2))<br>- The reaction free energy (DrG = G(product) - G(monomer 1) - G(monomer 2))</p><p dir="ltr">- All the energies are given in kcal/mol and were calculated at the M06-2X/def2-TZVP level.</p><p dir="ltr">In each reaction subdirectory:<br>- Geometry of the monomers</p><p dir="ltr">- Geometry of the pre-reactive complex at xTB level <br>- Geometry of the transition state and log file</p><p dir="ltr">- Geometry of the product and log file</p>2025-05-06T06:30:31ZDatasetinfo:eu-repo/semantics/publishedVersiondataset10.6084/m9.figshare.28936460.v1https://figshare.com/articles/dataset/DFT_dataset_with_logs_M06-2X_def2-TZVP_/28936460CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/289364602025-05-06T06:30:31Z |
| spellingShingle | DFT_dataset (with logs; M06-2X/def2-TZVP) Maxime Ferrer (21033647) Computational chemistry Diels Alder reaction Diels Alder cycloadditions DFT calculations M06-2X/def2-TZVP |
| status_str | publishedVersion |
| title | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| title_full | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| title_fullStr | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| title_full_unstemmed | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| title_short | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| title_sort | DFT_dataset (with logs; M06-2X/def2-TZVP) |
| topic | Computational chemistry Diels Alder reaction Diels Alder cycloadditions DFT calculations M06-2X/def2-TZVP |