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 | -5.06 | -5.1967 | -1.96 | -2.0967 |
| 2 | -1.56 | -2.4550 | -0.66 | -1.5590 |
| 3 | -4.90 | -6.0452 | 0.44 | -0.7072 |
| 4 | -3.40 | -4.1875 | -1.14 | -1.9295 |
| 5 | -4.17 | -5.4801 | 0.74 | -0.5741 |
| 6 | -0.30 | -2.1723 | 0.32 | -1.5453 |
| 7 | 0.64 | -1.7315 | 1.47 | -0.8985 |
| 8 | -3.50 | -5.5710 | 1.38 | -0.6940 |
| 9 | -2.14 | -4.6488 | 0.92 | -1.5898 |
| 10 | -2.46 | -4.5034 | -0.20 | -2.2374 |
| MD | -4.20 | -1.38 | ||
| MAD | 4.20 | 1.38 | ||
| RMSD | 4.45 | 1.50 | ||
| max | -1.73 | -0.57 | ||
| min | -6.05 | -2.24 | ||