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 | -20.54 | 11.2993 | -21.87 | 9.9702 | -28.65 | 3.1876 |
| 2 | -5.03 | -4.9682 | -4.18 | -4.1225 | 0.66 | 0.7167 |
| 3 | 42.00 | 4.7275 | 42.42 | 5.1532 | 45.58 | 8.3103 |
| 4 | -4.35 | 14.5903 | -7.56 | 11.3846 | -19.57 | -0.6289 |
| 5 | -38.42 | 9.8490 | -40.47 | 7.7974 | -48.71 | -0.4399 |
| 6 | -17.95 | 27.1088 | -26.26 | 18.7950 | -48.48 | -3.4175 |
| 7 | -11.78 | 12.6154 | -13.05 | 11.3451 | -21.45 | 2.9515 |
| 8 | 43.67 | 3.2712 | 42.60 | 2.1973 | 37.79 | -2.6106 |
| 9 | -6.40 | 8.1960 | -9.99 | 4.6121 | -16.75 | -2.1522 |
| 10 | 18.98 | 0.1764 | 15.85 | -2.9457 | 14.23 | -4.5654 |
| 11 | -19.31 | 11.4934 | -27.18 | 3.6183 | -38.09 | -7.2869 |
| 12 | 12.88 | -4.7166 | 11.61 | -5.9898 | 13.67 | -3.9270 |
| MD | 7.80 | 5.15 | -0.82 | |||
| MAD | 9.42 | 7.33 | 3.35 | |||
| RMSD | 11.59 | 8.66 | 4.10 | |||