(b.iii) Residual partial charge. Partial charges are calculated using the RESP method. During this process, the electrostatic potential (ESP) is computed at the D3BJ-PBE0/def2-SVP level of theory using ORCA for the individual ligands and the saturated template separately. This methodology was selected based on the wide availability of the basis set for most elements of the periodic table and the robustness and efficiency of the hybrid PBE0 functional. Moreover, this level of theory was found to provide similar results to the popularly used B3LYP/6-31+G*. Figure ). The total charge of the saturated template, required for initiating QM calculations, is determined by summing up the user-specified metal charge and RDKITgenerated ligand charges. Subsequently, the partial charges are computed using psiRESP.