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 | 32.37 | 3.1679 | 32.37 | 3.1679 |
| 2 | 43.50 | 9.8020 | 43.50 | 9.8020 |
| 3 | 86.11 | 7.7072 | 86.11 | 7.7072 |
| 4 | 29.42 | -2.6840 | 29.42 | -2.6840 |
| 5 | 22.55 | 5.2473 | 22.55 | 5.2473 |
| 6 | 50.27 | 2.2744 | 50.27 | 2.2744 |
| 7 | 83.48 | -0.0179 | 83.48 | -0.0179 |
| 8 | 31.63 | 3.7330 | 31.63 | 3.7330 |
| 9 | 19.34 | 5.9399 | 19.18 | 5.7799 |
| 10 | 3.72 | 2.5207 | 3.52 | 2.3237 |
| 11 | 15.61 | 7.3106 | 15.61 | 7.3106 |
| 12 | 20.54 | 3.7424 | 20.54 | 3.7384 |
| 13 | 46.49 | 4.7929 | 46.49 | 4.7929 |
| 14 | 27.41 | -1.8943 | 27.41 | -1.8943 |
| 15 | 24.93 | -0.1723 | 24.91 | -0.1913 |
| 16 | 30.92 | -0.4786 | 31.13 | -0.2656 |
| 17 | 25.53 | 2.0347 | 25.53 | 2.0347 |
| 18 | 28.51 | -0.2871 | 28.52 | -0.2831 |
| 19 | 52.86 | -1.3419 | 52.86 | -1.3419 |
| 20 | 13.24 | 3.7357 | 13.24 | 3.7357 |
| 21 | 7.13 | 7.3315 | 7.13 | 7.3315 |
| 22 | 87.78 | -1.7182 | 87.78 | -1.7182 |
| 23 | 26.24 | 1.3416 | 26.24 | 1.3416 |
| 24 | 35.52 | -2.4848 | 35.52 | -2.4818 |
| 25 | 63.04 | 8.3407 | 63.12 | 8.4237 |
| MD | 2.72 | 2.71 | ||
| MAD | 3.60 | 3.58 | ||
| RMSD | 4.51 | 4.51 | ||
| max | 9.80 | 9.80 | ||
| min | -2.68 | -2.68 | ||