17105 2 60350 document 17105 data_archive.zip application/zip 22bd574f37d6e69451a9f716042c774b MD5 2105491517 2023-04-24 12:47:20 https://researchdata.bath.ac.uk/1229/6/data_archive.zip 1229 6 6 application/zip other Zip folder containing optimised ground state reactant (dienes and dienophiles) and transition state structures for Diels-Alder reactions. These calculations were performed at multiple levels of theory (AM1, PM3, wB97X-D/def2-TZVP, and DSD-PBEP86-D3(BJ)/def2-TZVP) and are grouped into different enumerations (enum1, enum2, enum3, enum4, and enum5). Included is a dictionaries folder that contains csv files to pair each transition state with its respective diene and dienophile. en public cc_by

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