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 | 1.15 | 0.5531 | 0.85 | 0.2471 | 0.62 | 0.0235 |
| 2 | 1.21 | 0.5913 | 0.87 | 0.2543 | 0.62 | 0.0027 |
| 3 | 2.42 | 1.4557 | 1.45 | 0.4891 | 0.86 | -0.1039 |
| 4 | 4.30 | 1.4865 | 3.43 | 0.6217 | 2.98 | 0.1644 |
| 5 | 1.22 | 0.6227 | 0.85 | 0.2599 | 0.59 | -0.0036 |
| 6 | 1.27 | 0.6631 | 0.89 | 0.2904 | 0.60 | -0.0065 |
| 7 | 2.53 | 1.5989 | 1.45 | 0.5193 | 0.80 | -0.1379 |
| 8 | 2.44 | 1.2600 | 1.67 | 0.4895 | 1.14 | -0.0425 |
| 9 | 2.51 | 1.2069 | 1.86 | 0.5533 | 1.33 | 0.0309 |
| 10 | 3.74 | 2.4926 | 2.02 | 0.7746 | 1.01 | -0.2405 |
| 11 | 4.31 | 1.6796 | 3.31 | 0.6789 | 2.76 | 0.1320 |
| 12 | 4.37 | 1.6318 | 3.42 | 0.6820 | 2.88 | 0.1440 |
| 13 | 5.53 | 2.2469 | 4.29 | 1.0090 | 3.45 | 0.1695 |
| 14 | 5.72 | 2.6329 | 3.93 | 0.8476 | 3.16 | 0.0762 |
| 15 | 7.84 | 2.9135 | 6.09 | 1.1651 | 5.21 | 0.2900 |
| MD | 1.54 | 0.59 | 0.03 | |||
| MAD | 1.54 | 0.59 | 0.10 | |||
| RMSD | 1.70 | 0.65 | 0.14 | |||