All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value ("Res. - Ref."; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.90 | -0.2660 | 4.15 | 0.9840 |
| 2 | 5.43 | 0.4108 | 6.13 | 1.1088 |
| 3 | 17.43 | -1.1797 | 19.69 | 1.0833 |
| 4 | 14.27 | -1.6931 | 16.66 | 0.6989 |
| 5 | 18.07 | -2.5759 | 21.07 | 0.4241 |
| 6 | 14.42 | -2.2865 | 18.00 | 1.2885 |
| 7 | 13.44 | -2.9339 | 17.25 | 0.8801 |
| 8 | 0.03 | -0.4988 | 0.78 | 0.2472 |
| 9 | -0.02 | -1.5336 | 1.90 | 0.3914 |
| 10 | -0.36 | -1.8557 | 1.61 | 0.1083 |
| 11 | -3.01 | -5.7420 | 2.13 | -0.6000 |
| 12 | -1.81 | -6.2340 | 3.77 | -0.6450 |
| 13 | 1.65 | -8.4682 | 9.76 | -0.3552 |
| 14 | -3.86 | -9.0750 | 3.83 | -1.3890 |
| 15 | -0.56 | -12.7940 | 11.34 | -0.8940 |
| 16 | 1.02 | -0.5148 | 1.91 | 0.3802 |
| 17 | 1.91 | -1.3745 | 4.01 | 0.7305 |
| 18 | 0.63 | -1.7215 | 2.68 | 0.3305 |
| 19 | 2.10 | -2.3620 | 4.88 | 0.4240 |
| 20 | -0.56 | -3.3048 | 2.71 | -0.0278 |
| 21 | 1.01 | -4.7191 | 5.79 | 0.0559 |
| 22 | 3.49 | -3.5553 | 7.18 | 0.1257 |
| MD | -3.38 | 0.24 | ||
| MAD | 3.41 | 0.60 | ||
| RMSD | 4.66 | 0.72 | ||
| max | 0.41 | 1.29 | ||
| min | -12.79 | -1.39 | ||