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 | -29.08 | 2.7591 | -30.68 | 1.1561 |
| 2 | -3.38 | -3.3176 | -1.94 | -1.8776 |
| 3 | 34.47 | -2.7975 | 35.12 | -2.1455 |
| 4 | -8.23 | 10.7062 | -12.07 | 6.8732 |
| 5 | -40.73 | 7.5443 | -42.47 | 5.8023 |
| 6 | -25.05 | 20.0064 | -34.33 | 10.7314 |
| MD | 5.82 | 3.42 | ||
| MAD | 7.86 | 4.76 | ||
| RMSD | 9.99 | 5.85 | ||
| max | 20.01 | 10.73 | ||
| min | -3.32 | -2.15 | ||