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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.46 | 2.4615 | 1.63 | 2.6338 |
| 2 | -9.37 | 3.9280 | -8.04 | 5.2557 |
| 3 | -1.27 | 13.0302 | -1.26 | 13.0383 |
| 4 | -2.49 | 16.7121 | -10.94 | 8.2579 |
| 5 | -17.39 | 2.1096 | -17.89 | 1.6127 |
| 6 | -7.66 | 19.2445 | -8.27 | 18.6297 |
| 7 | -33.28 | 4.8248 | -34.46 | 3.6380 |
| 8 | -122.92 | -34.5203 | -122.95 | -34.5530 |
| 9 | -100.61 | 0.3884 | -104.36 | -3.3575 |
| MD | 3.13 | 1.68 | ||
| MAD | 10.80 | 10.11 | ||
| RMSD | 15.13 | 14.30 | ||