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Molecular orbitals and energy level filling diagram for G•+ in 2′-dG. MOs were computed by TD-DFT (6–31G*, B3LYP) and visualized via Gaussview. The SOMO shows the expected MO for G•+ with the hole localized on the guanine base. A number of inner shell MOs are localized on the sugar ring, as shown (Table 3).
