Table 4.

The quadrupole splitting MUE’s for the data set presented in Table I computed with the Wachters and Partridge-1 basis sets and tight convergence criteria. The MUE’s are given in mm/s. The < 2.0 column includes the signals whose experimental quadrupole splittings are less than 2.0 mm/s except the obvious outlier Fe(OEC), or BUYKUB10, which is excluded. The ‘all’ column includes all the signals.

	Wachters		Partridge-1
Functional	< 2.0 mm/s	all	< 2.0 mm/s	all
B3LYP	0.144	0.352	0.0952	0.337
BPW91	0.172	0.314	0.133	0.284
M06	0.140	0.332	0.114	0.304
M06-2X	0.208	0.496	0.250	0.532
OLYP	0.180	0.319	0.147	0.284
O3LYP	0.147	0.320	0.0937	0.291
PBE	0.175	0.329	0.136	0.283
SVWN5	0.175	0.410	0.149	0.384