|
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 |