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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.90 | 0.0661 | 0.79 | -0.0418 |
| 2 | 2.12 | -0.4775 | 2.61 | 0.0136 |
| 3 | 2.95 | -0.4168 | 3.32 | -0.0467 |
| 4 | 4.10 | -0.7700 | 4.59 | -0.2756 |
| 5 | 4.32 | -0.8598 | 4.89 | -0.2939 |
| 6 | 4.05 | -0.4205 | 4.26 | -0.2095 |
| 7 | 4.22 | -0.4633 | 4.47 | -0.2074 |
| 8 | 5.38 | -1.3122 | 6.12 | -0.5725 |
| 9 | 5.61 | -1.1368 | 6.43 | -0.3224 |
| 10 | 5.34 | -0.7351 | 5.90 | -0.1785 |
| 11 | 5.34 | -0.7057 | 5.88 | -0.1658 |
| 12 | 6.07 | -0.0980 | 6.25 | 0.0768 |
| 13 | 5.79 | -0.9606 | 6.53 | -0.2214 |
| 14 | 5.72 | -0.9926 | 6.26 | -0.4503 |
| 15 | 0.30 | 0.0297 | 0.19 | -0.0840 |
| 16 | 7.29 | 1.3690 | 5.44 | -0.4751 |
| 17 | 6.47 | 1.1754 | 4.80 | -0.4948 |
| MD | -0.39 | -0.23 | ||
| MAD | 0.71 | 0.24 | ||
| RMSD | 0.82 | 0.30 | ||