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 | 1.76 | 2.7605 | 2.18 | 3.1755 |
| 2 | -49.59 | -36.2890 | -39.59 | -26.2870 |
| 3 | -1.49 | 12.8107 | -1.59 | 12.7057 |
| 4 | 11.82 | 31.0162 | -8.04 | 11.1632 |
| 5 | 14.75 | 34.2531 | 11.59 | 31.0881 |
| 6 | -27.73 | -0.8318 | -28.12 | -1.2168 |
| 7 | -22.29 | 15.8082 | -24.70 | 13.4022 |
| 8 | -103.24 | -14.8351 | -103.36 | -14.9601 |
| 9 | -76.10 | 24.8960 | -80.90 | 20.0970 |
| MD | 7.73 | 5.46 | ||
| MAD | 19.28 | 14.90 | ||
| RMSD | 22.89 | 17.52 | ||
| max | 34.25 | 31.09 | ||
| min | -36.29 | -26.29 | ||