@article {4229,
	title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
	month = {Jun},
	pages = {8950-8956},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
	keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075255900021},
	author = {Chong, D. P. and Hu, C. H.}
}
