. Author manuscript; available in PMC: 2011 Feb 10.

Published in final edited form as: J Am Chem Soc. 2010 Feb 10;132(5):1583. doi: 10.1021/ja907342s

Table 1.

Errors in Selected Results of Geometry Optimizations and Frequency Calculations for HNO

Entry^a	DFT method	Basis	ΔR_NO	ΔR_NH	Δν_NO	Δν_HNO
			(Å)	(Å)	(cm⁻¹)	(cm⁻¹)
^b	B3LYP	6-311G(2d,2p)	−0.010	0.000	90	73
^b	BLYP	6-311G(2d,2p)	0.007	0.019	−6	−11
9	B3LYP	6-311++G(2d,2p)	−0.010	−0.003	88	65
18	mPW1PW91	6-311++G(2d,2p)	−0.018	−0.006	143	84
46	BVWN5	6-311G(2d,2p)	0.008	0.011	2	−6
56	mPWVWN5	6-311G(2d,2p)	0.007	0.011	3	−14
67	mPWVWN	6-311++G(2d,2p)	0.006	0.006	1	0

The entry number corresponds to that in Table S1, which includes full results.

Ref. ³⁷.