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