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 | -0.84 | -2.1354 | 1.67 | 0.3702 | 1.60 | 0.2972 |
| 2 | -1.40 | -3.3735 | 2.35 | 0.3757 | 2.36 | 0.3929 |
| 3 | -2.05 | -4.8372 | 3.47 | 0.6826 | 3.41 | 0.6151 |
| 4 | -2.66 | -6.3424 | 4.52 | 0.8375 | 4.46 | 0.7773 |
| 5 | -3.42 | -8.0318 | 5.52 | 0.9109 | 5.50 | 0.8930 |
| 6 | -4.22 | -9.8188 | 6.44 | 0.8390 | 6.71 | 1.1125 |
| MD | -5.76 | 0.67 | 0.68 | |||
| MAD | 5.76 | 0.67 | 0.68 | |||
| RMSD | 6.33 | 0.70 | 0.74 | |||