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TD-BHandHLYP/6-31G* computed transition energies in TNI state of 3′,5′-dADP 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 (shape resonance) are shown. Transition energies are given in eV.
