Table 2. R², MAE, and Maximum Deviation Parameters Obtained for the Calculation of Isomer Shifts^d.

method	R2a	MAEb (mm s–1)	max. dev.c (mm s–1)
		GTO-CP(PPP) Basis
RPBE	0.919; 0.944	0.10; 0.08	0.30; 0.21
OLYP	0.900 ;0.940	0.11; 0.09	0.28; 0.22
B3LYP	0.975; 0.983	0.06; 0.05	0.15; 0.14
B3LYP*	0.964; 0.979	0.07; 0.05	0.20; 0.15
TPSS	0.937; 0.958	0.09; 0.07	0.25; 0.19
TPSSh	0.965; 0.979	0.06; 0.05	0.21; 0.15
		STO-TZP Basis
RPBE	0.910; 0.940	0.10; 0.08	0.33; 0.24
OLYP	0.840; 0.881	0.14; 0.13	0.37; 0.28
B3LYP	0.976; 0.984	0.05; 0.05	0.17; 0.12
B3LYP*	0.967; 0.979	0.06; 0.05	0.21; 0.15
TPSS	0.932; 0.945	0.09; 0.08	0.30; 0.25
TPSSh	0.954; 0.966	0.07; 0.06	0.25; 0.17

^aSquare of the correlation coefficient obtained for the linear fits.

^bMean absolute error.

^cMaximum deviation from the corrected experimental values. The corresponding α, β fit parameters are presented in the SI.

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