Since tmQM wB97MV contains the same structures as tmQM, the two are essentially identical in terms of the chemical space covered. Both datasets contain only single metal center coordination complexes, the center metal being one of the thirty transition metals in the third, fourth, or fifth periods of the third to twelfth groups in the periodic table. Fourteen elements are allowed in the organic ligands, namely H, C, B, Si, N, P, As, O, S, Se, F, Cl, Br, and I. The smallest structure in the dataset consisted of only five atoms, while the largest had 347 atoms. If one is using the entirety of tmQM wB97MV, the average number of atoms is 66.02, while the neutral only subset has 66.32 atoms on average. The distributions of energies is included in the SI (Under 'Energy Distributions').