By default, the templates were parametrized ( § 2.3(b)) at the D3BJ-PBE0/def2-SVP level of theory without truncation using the Merz-OPC Lennard-Jones parameters; improper parameters were only included for systems with square planar complexes. Using the default parameters shows a good performance across the different metrics evaluated (Figure ). For example, when comparing vibrational frequencies for the small metal sites, the mean percentage errors only 6.7%, similar to the 6.4% obtained by Cole and co-workers for 70 small molecules using the modified Seminario method. The MM-optimized small metal sites also result in structures similar to those optimized by QM (RMSD < 0.5 Å). Similarly, good agreement is obtained when comparing the MM-optimized and crystal structures of supramolecular systems (RMSD < 1.5 Å). Lastly, the binding energy of (bq)-[Pd2L4] 4+ shows excellent agreement with QM computed energies (<0.5 kcal mol -1 ). These results indicate that the parametrization obtained through metallicious is robust enough to obtain not only structural but also host-guest energetics.