Figure 2.

TD-BHandHLYP/6-31G* computed transition energies in an adiabatic state of 3′,5′-dA^•−DP in gas phase (above) and aqueous solution (lower). The effect of bulk water solvent was considered using IEF-PCM model on the trihydrated 3′,5′-dA^•−DP system. Transition occurs from SOMO to different MOs and from an inner shell MO to higher MO (core excitation) are shown. Transition energies are given in eV.