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.