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Vertical potential energy surface (PES) profile of the ground (S0), 1ππ*(LE), 1nπ*(LE) and the lowest 1ππ*(CT) excited states of 8-oxoG-A base pair calculated using the TD-ωB97XD/6–31G* method (ε = 1) considering N7-H of 8-oxoG as a reaction coordinate, see Figure 4(a) and Table 4. All the energies were calculated using the energy of the optimized ground state of 8-oxoG-A base pair, shown in Figure 4(a), as reference.
