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 | 21.34 | 30.3428 | 2.25 | 11.2475 | -11.54 | -2.5412 |
| 2 | -89.39 | -30.8899 | -75.86 | -17.3564 | -66.94 | -8.4437 |
| 3 | 11.60 | 13.4951 | 5.26 | 7.1624 | -1.27 | 0.6321 |
| 4 | 34.51 | 26.3150 | 22.76 | 14.5597 | 9.53 | 1.3342 |
| 5 | -9.04 | -5.9398 | -4.83 | -1.7288 | -3.23 | -0.1348 |
| 6 | -24.10 | -24.4962 | -4.94 | -5.3420 | 1.92 | 1.5198 |
| MD | 1.47 | 1.42 | -1.27 | |||
| MAD | 21.91 | 9.57 | 2.43 | |||
| RMSD | 23.75 | 10.97 | 3.70 | |||