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 | 33.29 | -2.5114 | 34.46 | -1.3414 |
| 2 | 42.25 | -10.3469 | 44.55 | -8.0549 |
| 3 | 20.37 | -11.0279 | 24.33 | -7.0749 |
| 4 | 16.09 | -12.3057 | 21.97 | -6.4327 |
| 5 | 30.50 | -7.2981 | 33.62 | -4.1801 |
| 6 | 19.90 | -10.0974 | 25.02 | -4.9764 |
| 7 | 8.18 | -13.2225 | 15.75 | -5.6535 |
| MD | -9.54 | -5.39 | ||
| MAD | 9.54 | 5.39 | ||
| RMSD | 10.12 | 5.76 | ||
| max | -2.51 | -1.34 | ||
| min | -13.22 | -8.05 | ||