Dp. Chong, DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF GLYCINE CONFORMERS, Canadian journal of chemistry, 74(6), 1996, pp. 1005-1007
Our recent procedure of computing accurate core-electron binding energ
ies (CEBEs) with density-functional theory is applied to glycine confo
rmers in this work. The procedure uses the unrestricted generalized tr
ansition-state model and a combined functional of Becke's 1988 exchang
e with Perdew's 1986 correlation. When a large basis set such as Dunni
ng's correlation-consistent polarized valence quadruple zeta set is us
ed, the average absolute deviation from experiment for the CEBEs of th
e most stable conformer of glycine is only 0.2 eV, compared with 18 eV
for Koopmans' theorem.