We have studied the relative stabilities of five different clusters inspired by the Zn(II) coordination found Aβ-Zn(II) complexes, where different numbers of histidines and glutamic/aspartic acid residues are found in the first coordination shells. Additionally, we have characterized the preferred geometry of these models, tetrahedral or octahedral. In the gas phase, clusters with a large number of acetates are preferred, satisfying the q + 1 rule. However, considering solvent effects, there is a consistent shift in the relative stabilities of clusters, favouring tetrahedral [Zn(Im) 2 (Ac) 2 ] and [Zn(Im) 3 (Ac) 1 ] + coordination. Nevertheless, the differences among clusters are highly attenuated in the solvent phase.