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 | 0.35 | 1.3455 | 0.59 | 1.5865 |
| 2 | -6.40 | 6.8990 | -3.37 | 9.9308 |
| 3 | -17.04 | -2.7425 | -17.05 | -2.7540 |
| 4 | -16.61 | 2.5931 | -27.13 | -7.9340 |
| 5 | -51.36 | -31.8566 | -51.66 | -32.1583 |
| 6 | 1.26 | 28.1556 | 0.59 | 27.4926 |
| 7 | -45.77 | -7.6739 | -47.22 | -9.1164 |
| 8 | -98.21 | -9.8131 | -98.27 | -9.8679 |
| 9 | -91.99 | 9.0145 | -96.89 | 4.1115 |
| MD | -0.45 | -2.08 | ||
| MAD | 11.12 | 11.66 | ||
| RMSD | 15.30 | 15.49 | ||