Table 4. Fit characteristics and statistical data for the regression analyses of isomer shift and quadrupole splitting with the three density functionals TPSSh, B3LYP and PBE0 excluding complexes 9 and 10. Respective data for the analysis including complexes 9 and 10 are shown in the SI, Table S9. Table 4. Fit characteristics and statistical data for the regression analyses of isomer shift and quadrupole splitting with the three density functionals TPSSh, B3LYP and PBE0 excluding complexes 9 and 10. Respective data for the analysis including complexes 9 and 10 are shown in the SI, Table S9. Table 4. Fit characteristics and statistical data for the regression analyses of isomer shift and quadrupole splitting with the three density functionals TPSSh, B3LYP and PBE0 excluding complexes 9 and 10. Respective data for the analysis including complexes 9 and 10 are shown in the SI, Table S9. Table 4. Fit characteristics and statistical data for the regression analyses of isomer shift and quadrupole splitting with the three density functionals TPSSh, B3LYP and PBE0 excluding complexes 9 and 10. Respective data for the analysis including complexes 9 and 10 are shown in the SI, Table S9.
TPSSh B3LYP PBE0
Isomer shift Isomer shift Isomer shift Isomer shift
Intercept (au-3) 6295.24500 ±234.35334 5919.60202 ±258.18753 5608.21159 ±215.23978
Slope (mm s−1 au3) -0.53255 ±0.01983 -0.50091 ±0.02185 -0.47449 ±0.01821
Pearson’s R -0.98909 -0.98512 -0.98842
Mean absolute deviation (mm s−1) 0.05220 0.06527 0.05832
Standard deviation (mm s−1) 0.05921 0.06909 0.06100
Maximum deviation (mm s−1) 0.13396 0.13108 0.11973
Quadrupole splitting Quadrupole splitting Quadrupole splitting Quadrupole splitting
Intercept (mm s−1) -0.09145 ±0.08223 -0.06428 ±0.07258 -0.08607 ±0.08844
Slope 1.00897 ±0.03802 0.93239 ±0.03098 0.93127 ±0.03783
Pearson’s R 0.98883 0.99128 0.98706
Mean absolute deviation (mm s−1) 0.25602 0.22546 0.25436
Standard deviation (mm s−1) 0.31019 0.27414 0.33372
Maximum deviation (mm s−1) 0.70352 0.57039 0.92191