The results obtained for the clusters formed by a single Zn 2+ cation serve to illustrate some of the main findings derived from these computations. Figure depicts an illustrative ensemble of ZnIm n X m complexes (X = ethanol, water or nitrate, n = 1-4, m = 0-3) and Table provides the corresponding free energies of formation in vacuo and under implicit solvation in ethanol, while highlighting the coordination number (2, 3 or 4) in each of the complexes.