. 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 6.

Statistical Analysis Results for ¹⁷O NMR Isotropic Shifts in Compounds 1-7

Optimization	NMR	R²	Slope	MAD
OP86/6-31G(d)	OP86/6-311++G(d,p)	0.9590	1.0977	26
	OP86/6-311++G(2d,2p)	0.9619	1.1076	26
	B3LYP/6-311++G(d,p)	0.9855	1.1424	26
	B3LYP/6-311++G(2d,2p)	0.9846	1.1448	26
mPWP86/6-311G(d)	OP86/6-311++G(d,p)	0.9616	1.0316	23
	OP86/6-311++G(2d,2p)	0.9674	1.0482	23
	B3LYP/6-311++G(d,p)	0.9880	1.0892	26
	B3LYP/6-311++G(2d,2p)	0.9880	1.0838	23