In Figure , we show the average total interaction energy for different ligand types and coordinations. There is a more effective interaction per ligand in tetrahedral environments than in octahedral ones, with an overall tendency to augment as the numbers of acetates decrease. In addition, when there is a mixture of acetate/imidazole ligands in the coordination shell, there is a slight preference for acetates, enhanced as the number of acetates decreases in the coordination shell. In this way, the most efficient interaction with acetates occurs in the [Zn(Im) 3 (Ac) 1 ] + cluster for tetrahedral environments, and [Zn(Im) 3 (Ac) 1 ] + and [Zn(Im) 2 (Ac) 2 ] for octahedral ones. The reason for this behavior is the energy penalties paid by acetates to be incorporated in the coordination shell around Zn(II), when other negatively charged ligands are present.