The final product is tmQM wB97MV, a dataset of 86,507 structures taken from tmQM, along with their energies, which have been recomputed at the ωB97M-V/def2-SVPD level of theory. The data is presented as an ASE database file containing, for each structure, an ASE Atoms object that contains the atoms present and their cartesian coordinates, along with the CSD code, chemical formula, total charge, spin, and electronic energy (in Hartree, Ha). While tmQM wB97MV may still carry some erroneous structures from tmQM, the more accurate energies make it better suited for training ML models that can be used for screening catalysts, as we report below. A summary of the process used to make tmQM wB97MV is shown in Figure .