Interestingly, and contrary to the behavior of Zn(II)acetate interactions, the repulsive term between acetate and the rest of the ligands shows a wide range of values reaching up to 100 kcal/mol. This indicates that the repulsive electrostatic interactions to accommodate an acetate in a given coordination shell can differ substantially among the clusters. In contrast, the attractive interactions with Zn(II) are always of a similar amount. Due Delocalization index to this, the total NCE interaction of acetate is strongly dependent on the number of acetates present in a coordination shell (Figure ) for both tetrahedral and octahedral coordination. The origin of this behavior is the electrostatic repulsion between negatively charged acetates, which increases with the number of acetates in a given coordination shell, making the progressive addition of acetates less stabilizing. On the other hand, imidazoles and water ligands display similar values for all the clusters.