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 | 171.91 | 4.1076 | 171.99 | 4.1932 |
| 2 | 197.85 | 4.4519 | 198.06 | 4.6594 |
| 3 | 214.26 | 4.5600 | 214.47 | 4.7732 |
| 4 | 224.33 | 4.6298 | 224.55 | 4.8477 |
| 5 | 213.81 | 1.9081 | 213.83 | 1.9341 |
| 6 | 173.66 | 2.0631 | 173.68 | 2.0781 |
| 7 | 161.83 | 4.4259 | 161.90 | 4.4990 |
| 8 | 156.99 | 0.1928 | 157.17 | 0.3652 |
| 9 | 195.81 | 3.1104 | 196.09 | 3.3895 |
| 10 | 176.08 | 1.8783 | 176.14 | 1.9434 |
| 11 | 139.57 | 1.7681 | 139.59 | 1.7930 |
| 12 | 106.99 | 0.6906 | 106.99 | 0.6907 |
| MD | 2.82 | 2.93 | ||
| MAD | 2.82 | 2.93 | ||
| RMSD | 3.20 | 3.33 | ||