Table 3. R², MAE, and Maximum Deviation Parameters Obtained for the Calculation of Quadrupole Splittings^d.

method	R2a	MAEb (mm s–1)	max. dev.c (mm s–1)
		GTO-CP(PPP) Basis
RPBE	0.875; 0.926	0.31; 0.24	1.69; 1.19
OLYP	0.852; 0.918	0.32; 0.24	1.89; 1.40
B3LYP	0.926; 0.947	0.24; 0.25	1.29; 1.20
B3LYP*	0.925; 0.948	0.24; 0.22	1.20; 1.11
TPSS	0.906; 0.936	0.28; 0.23	1.42; 0.87
TPSSh	0.942; 0.942	0.21; 0.19	0.82; 1.05
		STO-TZP Basis
RPBE	0.887; 0.919	0.30; 0.23	1.73; 1.48
OLYP	0.870; 0.906	0.31; 0.24	1.94; 1.54
B3LYP	0.949; 0.958	0.21; 0.25	1.01; 1.11
B3LYP*	0.949; 0.960	0.21; 0.21	0.80; 1.09
TPSS	0.914; 0.923	0.27; 0.22	1.49; 1.66
TPSSh	0.948; 0.955	0.21; 0.18	0.73; 1.12

^aSquare of the correlation coefficient of the linear fit obtained for experimental and calculated values of quadrupole splittings.

^bMean absolute error.

^cMaximum deviation from the experimental values.

^dThe values given after the semicolon correspond to results obtained with the COSMO model.