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 | -0.83 | 1.0748 | -1.99 | -0.0925 |
| 2 | 6.96 | -0.7830 | 5.63 | -2.1086 |
| 3 | -75.37 | -11.5691 | -76.00 | -12.1986 |
| 4 | -0.53 | 1.4134 | -2.07 | -0.1286 |
| 5 | 3.98 | 0.6129 | 1.83 | -1.5425 |
| 6 | -68.48 | -11.3280 | -69.72 | -12.5706 |
| MD | -3.43 | -4.77 | ||
| MAD | 4.46 | 4.77 | ||
| RMSD | 6.66 | 7.23 | ||