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 | 175.59 | 7.7926 | 175.72 | 7.9187 | 177.53 | 9.7258 |
| 2 | 206.77 | 13.3716 | 207.11 | 13.7075 | 209.24 | 15.8380 |
| 3 | 223.33 | 13.6346 | 223.67 | 13.9736 | 225.94 | 16.2410 |
| 4 | 233.42 | 13.7242 | 233.77 | 14.0671 | 236.14 | 16.4408 |
| 5 | 215.89 | 3.9949 | 215.93 | 4.0335 | 218.99 | 7.0911 |
| 6 | 175.60 | 3.9971 | 175.62 | 4.0193 | 177.89 | 6.2897 |
| 7 | 163.49 | 6.0934 | 163.60 | 6.1999 | 166.54 | 9.1382 |
| 8 | 157.47 | 0.6718 | 157.78 | 0.9812 | 160.99 | 4.1945 |
| 9 | 201.26 | 8.5562 | 201.68 | 8.9821 | 204.70 | 12.0043 |
| 10 | 176.74 | 2.5423 | 176.84 | 2.6392 | 180.42 | 6.2193 |
| 11 | 137.75 | -0.0462 | 137.79 | -0.0092 | 140.78 | 2.9789 |
| 12 | 104.57 | -1.7260 | 104.57 | -1.7258 | 106.20 | -0.0964 |
| MD | 6.05 | 6.23 | 8.84 | |||
| MAD | 6.35 | 6.52 | 8.85 | |||
| RMSD | 7.99 | 8.20 | 10.26 | |||