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 | 165.91 | -1.8910 | 165.99 | -1.8136 |
| 2 | 196.96 | 3.5622 | 197.18 | 3.7771 |
| 3 | 215.05 | 5.3548 | 215.27 | 5.5745 |
| 4 | 226.65 | 6.9491 | 226.87 | 7.1734 |
| 5 | 209.12 | -2.7846 | 209.14 | -2.7612 |
| 6 | 169.37 | -2.2303 | 169.38 | -2.2169 |
| 7 | 156.66 | -0.7387 | 156.73 | -0.6741 |
| 8 | 157.98 | 1.1831 | 158.16 | 1.3620 |
| 9 | 190.77 | -1.9279 | 191.03 | -1.6723 |
| 10 | 174.41 | 0.2139 | 174.47 | 0.2726 |
| 11 | 138.36 | 0.5637 | 138.39 | 0.5861 |
| 12 | 104.35 | -1.9537 | 104.35 | -1.9536 |
| MD | 0.53 | 0.64 | ||
| MAD | 2.45 | 2.49 | ||
| RMSD | 3.11 | 3.19 | ||