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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 PCM-TD-ωB97XD/6–31G* method in water solution (ε = 78.4) considering N7-H of 8-oxoG as a reaction coordinate. All the energies were calculated using the energy of the optimized ground state of 8-oxoG-A base pair as reference.
