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 | 0.88 | 0.0523 | 0.71 | -0.1166 | 0.79 | -0.0383 |
| 2 | -0.11 | -2.7083 | 0.71 | -1.8918 | 1.81 | -0.7920 |
| 3 | 0.70 | -2.6741 | 1.32 | -2.0534 | 2.51 | -0.8554 |
| 4 | 1.43 | -3.4387 | 2.10 | -2.7699 | 3.86 | -1.0085 |
| 5 | 1.59 | -3.5876 | 2.33 | -2.8453 | 4.26 | -0.9249 |
| 6 | 1.21 | -3.2602 | 1.52 | -2.9472 | 3.36 | -1.1150 |
| 7 | 1.42 | -3.2583 | 1.78 | -2.8954 | 3.69 | -0.9870 |
| 8 | 1.86 | -4.8314 | 2.90 | -3.7929 | 5.42 | -1.2681 |
| 9 | 1.74 | -5.0149 | 2.81 | -3.9443 | 5.31 | -1.4437 |
| 10 | 2.19 | -3.8938 | 3.04 | -3.0364 | 4.94 | -1.1395 |
| 11 | 2.11 | -3.9372 | 2.95 | -3.1042 | 4.78 | -1.2726 |
| 12 | 2.99 | -3.1801 | 3.05 | -3.1239 | 4.92 | -1.2475 |
| 13 | 2.82 | -3.9311 | 3.75 | -2.9952 | 5.85 | -0.8950 |
| 14 | 2.96 | -3.7528 | 3.63 | -3.0818 | 5.71 | -1.0036 |
| 15 | 0.65 | 0.3836 | 0.45 | 0.1816 | -0.06 | -0.3286 |
| 16 | 12.55 | 6.6324 | 9.49 | 3.5667 | 7.60 | 1.6760 |
| 17 | 12.34 | 7.0456 | 9.38 | 4.0854 | 7.73 | 2.4392 |
| MD | -1.96 | -1.81 | -0.60 | |||
| MAD | 3.62 | 2.73 | 1.08 | |||
| RMSD | 4.01 | 2.94 | 1.20 | |||