Density-functional calculation of core-electron binding energies of glycine conformers

Abstract

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke's 1988 exchange with Perdew's 1986 correlation. When a large basis set such as Dunning's correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans' theorem. Key words: core-electron binding energies, density-functional theory, glycine.