A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes

Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been usedto explore the potential energy surface of MOncomplexes (M = Sc–Zn, n = 1–2). Nine physico-chemicalproperties were selected to characterize each of the MOncomplexes to conduct a chemotopologicalst...