Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study

Optimized structures in the VASP POSCAR format for our study 'On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study' are provided in this dataset. It includes different single-atom Re surface species and the important intermediates and transition states for CO2 activation for lower energy Re species.