Comparison of DFT methods for molecular orbital eigenvalue calculations

A report on highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues predicted by using the 11 density functional theory (DFT) is presented. The methods can be used to predict molecular orbital (MO) eigenvalues and also be applied for simulation of molecular electronics and for understanding charge transfer in photoexcitation and redox chemistry.