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 | 81.56 | 24.1214 | 81.56 | 24.1224 |
| 2 | 46.83 | 11.4880 | 48.61 | 13.2670 |
| 3 | 57.23 | 19.9774 | 58.37 | 21.1164 |
| 4 | 38.48 | 3.2033 | 42.89 | 7.6073 |
| 5 | 25.51 | 2.9357 | 27.42 | 4.8457 |
| 6 | 19.67 | 20.6777 | 19.29 | 20.2957 |
| 7 | 2.94 | 1.8649 | 3.71 | 2.6309 |
| 8 | 2.07 | -7.4348 | 9.16 | -0.3388 |
| 9 | 15.65 | 5.1536 | 16.64 | 6.1386 |
| 10 | 65.40 | -4.1609 | 65.95 | -3.6139 |
| 11 | 129.20 | 34.8395 | 129.63 | 35.2695 |
| MD | 10.24 | 11.94 | ||
| MAD | 12.35 | 12.66 | ||
| RMSD | 16.17 | 16.51 | ||
| max | 34.84 | 35.27 | ||
| min | -7.43 | -3.61 | ||