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Description

Zhang M, Gao H, Zheng J, et al

The adiabatic ionization potential (AIP), the adiabatic electron affinity (EAad) and all energies (not including the zero-point energies) in H2O solvent given in this paper were calculated by performing B3LYP/6-311++G (d, p) single-point energy calculations at the optimized geometries from the B3LYP/6-31+G (d, p) calculations in gas-phase using the polarized continuum model (PCM) (Miertus et al., 1981