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 | -55.28 | -11.4758 | -57.77 | -13.9698 |
| 2 | -71.26 | -11.9567 | -72.63 | -13.3342 |
| 3 | -36.69 | -6.6919 | -39.67 | -9.6747 |
| 4 | -40.29 | -7.1904 | -42.19 | -9.0900 |
| 5 | -44.69 | -8.1854 | -48.07 | -11.5674 |
| 6 | -56.18 | -7.9756 | -58.43 | -10.2338 |
| 7 | -17.70 | -3.3026 | -22.19 | -7.7886 |
| 8 | -19.84 | -3.6364 | -24.12 | -7.9200 |
| 9 | -20.13 | -2.9320 | -24.80 | -7.5962 |
| 10 | -22.43 | -3.2291 | -26.87 | -7.6699 |
| 11 | -37.14 | -5.5379 | -42.11 | -10.5142 |
| 12 | -37.78 | -5.6760 | -42.69 | -10.5865 |
| 13 | -39.16 | -5.0580 | -44.32 | -10.2238 |
| 14 | -39.74 | -5.3360 | -44.80 | -10.4031 |
| MD | -6.30 | -10.04 | ||
| MAD | 6.30 | 10.04 | ||
| RMSD | 6.88 | 10.22 | ||