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B3LYP-PCM/6-31++G**-calculated SOMO and HOMO energies in 1-metcyt•+, 1-metcyt(-H)•, and 1-metcytN• in eV. The highest spin density localized on a single atom in 1-metcyt•+, 1-metcyt(-H)•, and 1-metcytN• are 0.7 on C5, 0.75 on N4, and 1.0 on N4, respectively. The energy gap between the SOMO and HOMO increases with increasing the spin localization.
