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 | -0.78 | -0.9175 | 4.20 | 4.0603 | 1.92 | 1.7824 |
| 2 | 1.54 | 0.6416 | 3.79 | 2.8885 | 1.90 | 0.9966 |
| 3 | -6.47 | -7.6190 | 1.02 | -0.1304 | 0.55 | -0.6004 |
| 4 | 0.59 | -0.2034 | 4.59 | 3.7998 | 2.54 | 1.7521 |
| 5 | -5.79 | -7.0989 | 0.66 | -0.6494 | 0.78 | -0.5264 |
| 6 | 2.18 | 0.3089 | 4.24 | 2.3664 | 2.59 | 0.7185 |
| 7 | 1.51 | -0.8643 | 2.70 | 0.3349 | 3.28 | 0.9062 |
| 8 | -4.38 | -6.4517 | 2.53 | 0.4615 | 2.16 | 0.0867 |
| 9 | -1.75 | -4.2594 | 2.63 | 0.1172 | 2.64 | 0.1348 |
| 10 | 1.47 | -0.5656 | 5.41 | 3.3705 | 4.01 | 1.9713 |
| MD | -2.70 | 1.66 | 0.72 | |||
| MAD | 2.89 | 1.82 | 0.95 | |||
| RMSD | 4.13 | 2.39 | 1.15 | |||