@article { ISI:000220663800005,
	title = {Calculations of PAH anions: When are diffuse functions necessary?},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {6},
	year = {2004},
	month = {MAR 21},
	pages = {1113-1121},
	publisher = {ROYAL SOC CHEMISTRY},
	type = {Article},
	address = {THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND},
	abstract = {The effect of including vs. excluding diffuse functions while calculating numerous parameters of PAH anions by various calculation methods is discussed. The omission of diffuse functions. appears to have a negligible effect while calculating geometry parameters or total energy; thus, acceptable results may be obtained without them. The conclusions for charge density appear to be the same; however, limited results make an unambiguous claim unachievable. Calculating H-1- and C-13-NMR shifts undoubtedly requires the use of these functions.},
	issn = {1463-9076},
	doi = {10.1039/b315069k},
	author = {Treitel, N and Shenhar, R and Aprahamian, I and Sheradsky, T and Rabinovitz, M}
}
