Vaska's space

This repository contains a list of 1947 Iridium complexes, including their geometry (xyz files) and energy barriers for the hydrogen splitting reaction. Data Coordinates in .xyz format - data/coordinates_complex: coordinates of all complexes without additional hydrogen - data/coordinates_TS: coordinates of all complexes with an additional hydrogen molecule in transition state - data/coordinates_molSimplify: coordinates of all complexes generated with molSimplify developed by the Kulik group Properties in .csv format (data/vaskas_features_properties_smiles_filenames.csv) - \"smiles\": SMILES strings of all molecules - \"filename\": corresponding xyz filename - \"barrier\": DFT computed energy barrier [kcal/mol] for the transition state of the hydrogen splitting reaction - \"distance\": DFT computed H-H distance in the transition state geometry - \"chi-X\", \"Z-X\", \"T-X\", \"I-X\" and \"S-X\": (auto)correlation features described in our paper