(b.ii) Parametrization of bonded parameters. Bonds and angles are parametrized using Seminario's method, adapted from Cole and co-workers. This uses the Hessian matrix computed via ORCA/autodE for the saturated template. Equivalent bonds and angles are symmetrized by comparing molecular graphs of metal-ligand pairs (Figure ). Similarly to the work of others, proper dihedrals are not parametrized. Parameters for improper dihedral are obtained by performing a 1D scan involving the metal ion and the donor atoms.