. 2019 Dec 3;16(1):443–452. doi: 10.1021/acs.jctc.9b00981

Table 1. Dependency of the Computed (B-GLLB-VWN) HOMO Energies (eV) on the Basis Set Size.

	TZP	ATZP	ATZ2P	ET-QZ+5 Palt
CH₃^–	+0.131	–0.273	–0.272	–0.299
LiH^–	–0.409	–0.564	–0.564	–0.564
Li₂^–	–0.621	–0.631	–0.631	–0.639
NO^–	–0.041	–0.312	–0.330	–0.350