Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive anal... View More