@article {5195,
	title = {PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals},
	journal = {International Journal of Quantum Chemistry},
	volume = {81},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 380EFTimes Cited: 14Cited Reference Count: 50},
	month = {Jan},
	pages = {34-52},
	type = {Article},
	abstract = {A total of 181 vertical ionization potentials (VIPs) of 41 molecules were calculated by density functional theory (DFT) employing the Perdew-Wang 1986 (PW86) exchange and Perdew-Wang 1991 (PW91) correlation functionals and using the aug-cc-pV5Z basis and experimental ground-state geometries. The overall average absolute deviation (AAD) from experiment was found to be 0.55 eV and only 0.31 eV for linear molecules but 0.86 eV for nonplanar molecules. A number of VIPs were in error by over 2 eV. In particular, DFT performed most poorly when ionization was from an orbital with highly varying density gradients (which arise from the orbital{\textquoteright}s shape or compactness or through its density being distributed over a number of atoms). Indications are that many or all present-day functionals suffer from the same failings. (C) 2001 John Wiley \& Sons, Inc.},
	keywords = {ACCURATE, AROMATIC MOLECULES, CORRELATED MOLECULAR CALCULATIONS, DFT, EXCHANGE-ENERGY, functionals, GAUSSIAN-BASIS SETS, HE(II) PHOTOELECTRON-SPECTRA, ionization potential, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, PW86, PW91, SPECTROSCOPY, WAVE-FUNCTIONS},
	isbn = {0020-7608},
	url = {<Go to ISI>://000165685400007},
	author = {Shapley, W. A. and Chong, D. P.}
}
