@article {4769,
	title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
	journal = {International Journal of Quantum Chemistry},
	volume = {76},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
	month = {Jan},
	pages = {44-50},
	type = {Article},
	abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
	isbn = {0020-7608},
	url = {<Go to ISI>://000084046000004},
	author = {Chong, D. P. and Cavigliasso, G.}
}
