@article {3631,
	title = {Density functional calculation of core-electron binding energies of glycine conformers},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
	month = {Jun},
	pages = {1005-1007},
	type = {Article},
	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{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}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{\textquoteright} theorem.},
	keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996VA96600029},
	author = {Chong, D. P.}
}
