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clu str of titanium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital population analysis charges, and hydration disso-methods [1]. From a practical point of view, this concern example, the investigation of small water–metal clusters with the central metal in one of its stable oxidation states [e.g., Ti(IV) in TiðH2OÞ4þn ðn 1–6Þ or its hydrolyzed neighboring ions in solution screen from each other. On aqueous clusters bearing cations, (oxo) anions or small molecules of representative elements. For instance, Lisy and collaborators have exhaustively studied solvation ef-fects in several clusters containing alkali metal ions coordi-nated with both water and non-aqueous solvents. These investigators have synthesized and characterized the firs