DFT Calculations and Molecular Docking Studies on a Chromene Derivative
Table 5
TD-DFT/B3LYP/6–311++G(d,p) calculations of HOMO-LUMO energy gap, chemical potential, electronegativity, global hardness, global softness, electrophilicity index, and dipole moment performed in DMSO solvent within the IEFPCM model.