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 | -34.06 | -2.2237 | -34.89 | -3.0458 |
| 2 | 2.69 | 2.7496 | 3.22 | 3.2764 |
| 3 | 42.42 | 5.1523 | 42.68 | 5.4091 |
| 4 | -22.30 | -3.3622 | -24.29 | -5.3502 |
| 5 | -42.86 | 5.4130 | -44.15 | 4.1172 |
| 6 | -46.56 | -1.4986 | -51.74 | -6.6755 |
| 7 | -28.80 | -4.3997 | -29.59 | -5.1936 |
| 8 | 40.08 | -0.3197 | 39.35 | -1.0489 |
| 9 | -17.41 | -2.8056 | -19.67 | -5.0655 |
| 10 | 18.73 | -0.0674 | 16.64 | -2.1631 |
| 11 | -29.80 | 1.0001 | -34.76 | -3.9628 |
| 12 | 16.63 | -0.9650 | 15.52 | -2.0831 |
| MD | -0.11 | -1.82 | ||
| MAD | 2.50 | 3.95 | ||
| RMSD | 3.04 | 4.26 | ||