dipolar cycloaddition dataset

This dataset consists of 5269 reaction profiles computed in a high-throughput manner at B3LYP-D3(BJ)/def2-TZVP//B3LYP-D3(BJ)/def2-SVP level of theory with the help of autodE and Gaussian 16. Reaction IDs and SMILES, activation energies (G_act; in kcal/mol) and reaction energies (G_r; in kcal/mol) for each computed reaction profile are provided in CSV format (full_dataset.csv). XYZ-files for each reactant (both the original and stereo-constrained versions), TS and product species as well as a CSV file containing computed electronic energies and thermal corrections are available in a compressed archive file, full_dataset_profiles.tar.gz. 

The files have been organized per reaction profile, identified through the reaction ID. Within each directory, reactant XYZ-files are of the form r#####.xyz, product XYZ-files are of the form p#####.xyz, and transition state XYZ-files are of the form TS_#####.xyz. If the reactant dipole conformer had to be corrected to enforce stereochemical compatibility, the latter XYZ-files are included under to form of r#####_alt.xyz. The energies for all of these species are summarized per directory in energies.csv.

Additionally, all the benchmarking data are made available in the benchmarking_data.tar.gz directory