Figure 3.

Potential energy surface (PES) profile of the ground (S₀), the three lowest ¹ππ*(LE) and the lowest ¹ππ*(CT) excited states of 8-oxoG-C base pair calculated using the TD-ωB97XD/6–31G* method (ε = 1) considering N1-H of 8-oxoG as a reaction coordinate, see Figure 1(a) and Table 3. The optimized lowest ¹ππ*(CT)^OPT state is also shown. The ground state (S₀’) surface is obtained from a single point energy calculation using the corresponding optimized geometries of ¹ππ*(CT)^OPT states. All the energies were calculated using the energy of the optimized ground state of 8-oxoG-C base pair, shown in Figure 1(a), as reference. All states are vertical except for those labeled OPT which are adiabatic.