All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| HF | HF-D3 | HF-D3(BJ) | ||||
|---|---|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 39.18 | 0.7778 | 39.47 | 1.0729 | 40.91 | 2.5055 |
| 2 | 23.62 | -1.3848 | 24.85 | -0.1499 | 24.73 | -0.2698 |
| 3 | 15.55 | -3.6529 | 17.46 | -1.7433 | 13.81 | -5.3918 |
| 4 | 47.97 | -35.2326 | 51.17 | -32.0338 | 83.29 | 0.0855 |
| 5 | 20.47 | -34.1264 | 29.28 | -25.3244 | 54.11 | -0.4866 |
| 6 | 18.90 | -28.2047 | 32.18 | -14.9228 | 33.27 | -13.8313 |
| MD | -16.97 | -12.18 | -2.90 | |||
| MAD | 17.23 | 12.54 | 3.76 | |||
| RMSD | 23.16 | 17.77 | 6.15 | |||