. Author manuscript; available in PMC: 2016 Sep 3.

Published in final edited form as: J Phys Chem B. 2015 Aug 19;119(35):11618–11625. doi: 10.1021/acs.jpcb.5b06536

Table 5.

Statistical Analysis Results for ¹⁷O NMR Chemical Shift Tensor Properties

Compounds	Optimization	NMR	R²	Slope	MAD
1-4	OP86/6-31G(d)	OP86/6-311++G(d,p)	0.9857	1.0021	15
		OP86/6-311++G(2d,2p)	0.9860	0.9982	15
		B3LYP/6-311++G(d,p)	0.9883	1.0718	18
		B3LYP/6-311++G(2d,2p)	0.9885	1.0597	17
	mPWP86/6-311G(d)	OP86/6-311++G(d,p)	0.9848	1.0111	16
		OP86/6-311++G(2d,2p)	0.9859	1.0171	16
		B3LYP/6-311++G(d,p)	0.9870	1.0954	22
		B3LYP/6-311++G(2d,2p)	0.9867	1.0687	18
1-7	OP86/6-31G(d)	OP86/6-311++G(d,p)	0.9705	1.2011	44
		OP86/6-311++G(2d,2p)	0.9745	1.2094	44
		B3LYP/6-311++G(d,p)	0.9924	1.1985	41
		B3LYP/6-311++G(2d,2p)	0.9921	1.2012	40
	mPWP86/6-311G(d)	OP86/6-311++G(d,p)	0.9683	1.1340	40
		OP86/6-311++G(2d,2p)	0.9737	1.1433	39
		B3LYP/6-311++G(d,p)	0.9926	1.1386	38
		B3LYP/6-311++G(2d,2p)	0.9926	1.1412	36