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 | -12.67 | -3.6729 | -25.19 | -16.1873 |
| 2 | -71.08 | -12.5761 | -62.72 | -4.2191 |
| 3 | 3.66 | 5.5624 | -0.54 | 1.3589 |
| 4 | 18.57 | 10.3718 | 10.68 | 2.4801 |
| 5 | -6.17 | -3.0707 | -3.21 | -0.1109 |
| 6 | -12.56 | -12.9554 | -0.05 | -0.4519 |
| MD | -2.72 | -2.86 | ||
| MAD | 8.03 | 4.13 | ||
| RMSD | 9.01 | 6.93 | ||