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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 81.56 | 24.1214 | 81.56 | 24.1237 |
| 2 | 46.83 | 11.4880 | 47.91 | 12.5723 |
| 3 | 57.23 | 19.9774 | 58.08 | 20.8324 |
| 4 | 38.48 | 3.2033 | 40.74 | 5.4621 |
| 5 | 25.51 | 2.9357 | 26.90 | 4.3330 |
| 6 | 19.67 | 20.6777 | 19.30 | 20.3132 |
| 7 | 2.94 | 1.8649 | 3.52 | 2.4360 |
| 8 | 2.07 | -7.4348 | 2.17 | -7.3333 |
| 9 | 15.65 | 5.1536 | 16.52 | 6.0247 |
| 10 | 65.40 | -4.1609 | 67.43 | -2.1332 |
| 11 | 129.20 | 34.8395 | 129.30 | 34.9361 |
| MD | 10.24 | 11.05 | ||
| MAD | 12.35 | 12.77 | ||
| RMSD | 16.17 | 16.39 | ||