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 | 1.42 | -0.1020 | 1.83 | 0.3048 |
| 2 | 2.40 | 0.7923 | 2.28 | 0.6749 |
| 3 | 2.62 | 0.6728 | 2.81 | 0.8593 |
| 4 | 2.16 | 0.3687 | 2.43 | 0.6315 |
| 5 | 2.20 | 0.0971 | 2.41 | 0.3148 |
| 6 | 2.60 | 0.6679 | 2.48 | 0.5477 |
| 7 | 1.83 | -0.3450 | 2.14 | -0.0412 |
| 8 | 2.10 | -0.2636 | 2.33 | -0.0274 |
| 9 | 3.40 | 0.8402 | 3.47 | 0.9071 |
| 10 | 3.34 | 0.6613 | 3.30 | 0.6305 |
| MD | 0.34 | 0.48 | ||
| MAD | 0.48 | 0.49 | ||
| RMSD | 0.55 | 0.58 | ||