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B3LYP-PCM/6-31++G**-calculated spin density distribution and electronic configuration (α and β MOs) of O2•– 4H2O and O2 4H2O (triplet state). MO energies in parentheses are given in electronvolt (eV). For clarity, waters are not shown, complete plots including waters are shown in the Supporting Information. aOnly MOs on O2 are shown, see the Supporting Information for details.
