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 | -1.30 | -0.2976 | -0.90 | 0.0978 | -1.59 | -0.5893 |
| 2 | -62.49 | -49.1930 | -57.61 | -44.3126 | -34.54 | -21.2404 |
| 3 | -21.91 | -7.6091 | -21.90 | -7.6040 | -20.86 | -6.5612 |
| 4 | 6.85 | 26.0473 | -9.39 | 9.8137 | -19.15 | 0.0505 |
| 5 | -7.48 | 12.0225 | -8.53 | 10.9712 | -18.60 | 0.8956 |
| 6 | -25.19 | 1.7125 | -26.48 | 0.4247 | -23.05 | 3.8532 |
| 7 | -34.54 | 3.5588 | -36.99 | 1.1080 | -47.77 | -9.6701 |
| 8 | -42.67 | 45.7257 | -42.75 | 45.6474 | -67.79 | 20.6105 |
| 9 | -19.47 | 81.5349 | -27.33 | 73.6724 | -73.03 | 27.9665 |
| MD | 12.61 | 9.98 | 1.70 | |||
| MAD | 25.30 | 21.52 | 10.16 | |||
| RMSD | 36.60 | 32.92 | 14.18 | |||