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 | 41.34 | 2.9417 | 41.58 | 3.1774 |
| 2 | 25.35 | 0.3540 | 26.21 | 1.2084 |
| 3 | 17.63 | -1.5657 | 18.97 | -0.2344 |
| 4 | 84.57 | 1.3713 | 86.59 | 3.3938 |
| 5 | 52.10 | -2.5019 | 58.26 | 3.6571 |
| 6 | 45.84 | -1.2595 | 55.34 | 8.2440 |
| MD | -0.11 | 3.24 | ||
| MAD | 1.67 | 3.32 | ||
| RMSD | 1.87 | 4.17 | ||