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 | 0.60 | -0.9187 | 1.05 | -0.4737 |
| 2 | 2.06 | 0.4540 | 2.00 | 0.3880 |
| 3 | 2.38 | 0.4333 | 2.77 | 0.8213 |
| 4 | 1.24 | -0.5591 | 1.49 | -0.3051 |
| 5 | 1.66 | -0.4375 | 1.88 | -0.2195 |
| 6 | 2.38 | 0.4467 | 2.36 | 0.4277 |
| 7 | 1.30 | -0.8772 | 1.73 | -0.4442 |
| 8 | 1.42 | -0.9393 | 1.74 | -0.6233 |
| 9 | 1.98 | -0.5770 | 2.11 | -0.4470 |
| 10 | 2.90 | 0.2281 | 2.92 | 0.2431 |
| MD | -0.27 | -0.06 | ||
| MAD | 0.59 | 0.44 | ||
| RMSD | 0.63 | 0.47 | ||
| max | 0.45 | 0.82 | ||
| min | -0.94 | -0.62 | ||