Here, E S 0 minimum is the ground state energy of the target molecule in Figure (assuming that the ground state optimization is performed). E D 0 vertical is the total energy of an electron donated or removed molecule in Figure . The values of adiabatic IP (AIP) and adiabatic EA (AEA) are calculated as eq. 4 and 6, where D 0 minimum is the energy obtained by preforming geometry optimization from D 0 vertical (Figure ).