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 | 28.79 | -7.0064 | 30.14 | -5.6597 | 39.27 | 3.4675 |
| 2 | 48.70 | -3.9041 | 50.68 | -1.9206 | 60.09 | 7.4894 |
| 3 | 19.80 | -11.6013 | 24.80 | -6.5985 | 40.79 | 9.3898 |
| 4 | 14.25 | -14.1475 | 21.13 | -7.2657 | 37.35 | 8.9533 |
| 5 | 27.65 | -10.1516 | 31.55 | -6.2495 | 40.62 | 2.8196 |
| 6 | 16.89 | -13.1142 | 22.89 | -7.1088 | 35.23 | 5.2279 |
| 7 | 4.98 | -16.4234 | 13.31 | -8.0868 | 29.38 | 7.9765 |
| MD | -10.91 | -6.13 | 6.47 | |||
| MAD | 10.91 | 6.13 | 6.47 | |||
| RMSD | 11.61 | 6.40 | 6.92 | |||