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Vertical excitation energy in eV of 8-oxoG-C base pair obtained using the TD-ωB97XD/6–31G* method(ε = 1). The nature of the transition and molecular orbitals involved in the excitation (S1 – S7) are also given. H= HOMO (highest occupied molecular orbital); L= LUMO (lowest unoccupied molecular orbital). For details, see Table 3.
