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 | 0.82 | 1.7803 | 2.68 | 3.6423 |
| 2 | 1.35 | 3.3834 | 0.97 | 2.9954 |
| 3 | -0.47 | 2.0818 | 0.34 | 2.8938 |
| 4 | -5.77 | -1.8928 | -5.19 | -1.3068 |
| 5 | -15.05 | -8.0416 | -15.09 | -8.0826 |
| 6 | -8.62 | 1.3406 | -8.69 | 1.2716 |
| 7 | -20.19 | -0.0572 | -21.88 | -1.7472 |
| 8 | -29.18 | -3.8118 | -29.82 | -4.4518 |
| 9 | -27.98 | -1.5578 | -27.97 | -1.5538 |
| 10 | -24.66 | 2.1880 | -24.71 | 2.1380 |
| 11 | -25.24 | 1.0890 | -24.79 | 1.5440 |
| 12 | -24.76 | 4.4686 | -25.43 | 3.8016 |
| 13 | -24.17 | 8.5635 | -26.45 | 6.2795 |
| 14 | -28.26 | 5.6521 | -29.16 | 4.7481 |
| 15 | -37.83 | 1.0411 | -38.05 | 0.8151 |
| 16 | -38.55 | 8.5343 | -38.76 | 8.3163 |
| 17 | -47.43 | 0.9940 | -48.00 | 0.4170 |
| 18 | -51.24 | 9.2317 | -51.35 | 9.1167 |
| 19 | -61.52 | 3.2626 | -62.09 | 2.6916 |
| 20 | -57.55 | 11.1736 | -57.48 | 11.2356 |
| 21 | -66.09 | 14.6489 | -66.06 | 14.6839 |
| 22 | -103.28 | 5.7818 | -105.02 | 4.0358 |
| 23 | -123.77 | 10.5167 | -123.77 | 10.5177 |
| 24 | -144.98 | 6.5885 | -148.06 | 3.5145 |
| 25 | -210.19 | 2.5104 | -209.51 | 3.1884 |
| MD | 3.58 | 3.23 | ||
| MAD | 4.81 | 4.60 | ||
| RMSD | 6.14 | 5.86 | ||
| max | 14.65 | 14.68 | ||
| min | -8.04 | -8.08 | ||