“…A large number of theoretical studies on the calculation of IP and Electron Affinity (EA) values of genetic materials have been described in the literature [18][19][20][21][22][23][24][25][26][27][28][29][30]. A wide variety of methods such as semi-empirical methods, Hartree-Fock theory [31], density functional theory (DFT) [32,33], coupled cluster method [34][35][36], MP2 [37], Green's function-based approaches [38][39][40], Algebraic diagrammatic construction (ADC) [40][41][42][43], equation of motion coupled cluster (EOM-CC) method and the state-of-the-art multi-reference wave-function based methods [44][45][46] have been used for these calculations.…”