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 | 0.80 | 0.2020 | 0.61 | 0.0162 |
| 2 | 0.83 | 0.2204 | 0.63 | 0.0131 |
| 3 | 1.44 | 0.4773 | 0.84 | -0.1243 |
| 4 | 3.36 | 0.5500 | 2.82 | 0.0034 |
| 5 | 0.82 | 0.2276 | 0.59 | -0.0022 |
| 6 | 0.87 | 0.2639 | 0.64 | 0.0315 |
| 7 | 1.53 | 0.5932 | 0.84 | -0.0957 |
| 8 | 1.66 | 0.4792 | 1.17 | -0.0047 |
| 9 | 1.73 | 0.4272 | 1.32 | 0.0175 |
| 10 | 2.15 | 0.9050 | 1.05 | -0.1962 |
| 11 | 3.26 | 0.6263 | 2.61 | -0.0224 |
| 12 | 3.36 | 0.6180 | 2.75 | 0.0058 |
| 13 | 4.06 | 0.7805 | 3.25 | -0.0291 |
| 14 | 4.11 | 1.0317 | 2.99 | -0.0943 |
| 15 | 6.06 | 1.1302 | 4.94 | 0.0134 |
| MD | 0.57 | -0.03 | ||
| MAD | 0.57 | 0.04 | ||
| RMSD | 0.64 | 0.07 | ||