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 | 0.65 | 2.5475 | -1.34 | 0.5643 | -1.30 | 0.5953 |
| 2 | 23.55 | 15.8131 | 21.57 | 13.8289 | 14.40 | 6.6596 |
| 3 | -86.39 | -22.5918 | -87.39 | -23.5925 | -97.02 | -33.2221 |
| 4 | 1.94 | 3.8799 | -0.59 | 1.3533 | -0.60 | 1.3431 |
| 5 | 18.52 | 15.1464 | 15.17 | 11.7990 | 9.45 | 6.0818 |
| 6 | -81.64 | -24.4921 | -83.71 | -26.5574 | -90.69 | -33.5400 |
| MD | -1.62 | -3.77 | -8.68 | |||
| MAD | 14.08 | 12.95 | 13.57 | |||
| RMSD | 16.39 | 16.30 | 19.63 | |||