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 | -1.45 | -2.7408 | 0.54 | -0.7509 | 1.65 | 0.3615 |
| 2 | 0.91 | -1.5107 | 2.28 | -0.1434 | 3.36 | 0.9441 |
| 3 | -0.98 | -2.3771 | 0.78 | -0.6163 | 1.91 | 0.5105 |
| 4 | -0.90 | -1.7484 | 0.41 | -0.4415 | 0.82 | -0.0290 |
| 5 | -1.07 | -2.2305 | 0.50 | -0.6615 | 1.33 | 0.1729 |
| 6 | -1.56 | -2.9844 | -0.03 | -1.4523 | 2.16 | 0.7373 |
| 7 | -0.76 | -1.4490 | 0.02 | -0.6658 | 0.00 | -0.6927 |
| 8 | -1.33 | -2.6461 | 0.88 | -0.4431 | 2.06 | 0.7431 |
| 9 | -1.16 | -1.8366 | 0.21 | -0.4708 | 0.27 | -0.4133 |
| 10 | -0.62 | -1.0620 | -0.01 | -0.4512 | -0.11 | -0.5482 |
| 11 | -0.90 | -1.7004 | 0.83 | 0.0326 | 0.80 | -0.0031 |
| 12 | -1.07 | -2.1069 | 1.13 | 0.0938 | 1.14 | 0.1023 |
| 13 | -1.72 | -3.0093 | 0.90 | -0.3920 | 1.65 | 0.3554 |
| 14 | -1.10 | -1.7971 | 0.45 | -0.2475 | 0.49 | -0.2139 |
| 15 | -1.58 | -2.8756 | 0.17 | -1.1289 | 2.00 | 0.6952 |
| 16 | 0.14 | -1.5594 | 0.86 | -0.8394 | 1.94 | 0.2421 |
| 17 | -0.66 | -1.7974 | 0.42 | -0.7231 | 1.01 | -0.1311 |
| 18 | -0.21 | -2.4121 | 0.92 | -1.2780 | 2.32 | 0.1196 |
| 19 | -0.55 | -2.6206 | 0.81 | -1.2647 | 2.06 | -0.0134 |
| 20 | -1.34 | -2.9783 | 0.22 | -1.4196 | 1.37 | -0.2667 |
| 21 | 0.87 | -1.9299 | 2.27 | -0.5335 | 3.69 | 0.8866 |
| 22 | -1.33 | -1.9096 | 0.13 | -0.4535 | 0.52 | -0.0598 |
| 23 | -0.57 | -1.2528 | 0.16 | -0.5170 | 0.29 | -0.3894 |
| 24 | -0.93 | -1.4257 | 0.06 | -0.4353 | 0.39 | -0.1078 |
| 25 | -0.62 | -1.8576 | 0.80 | -0.4387 | 1.62 | 0.3810 |
| 26 | -0.81 | -2.0543 | 0.74 | -0.4990 | 1.63 | 0.3899 |
| 27 | -1.17 | -2.0062 | 0.46 | -0.3758 | 0.54 | -0.3001 |
| 28 | 1.04 | -2.2547 | 2.52 | -0.7693 | 3.87 | 0.5759 |
| MD | -2.08 | -0.62 | 0.14 | |||
| MAD | 2.08 | 0.63 | 0.37 | |||
| RMSD | 2.15 | 0.73 | 0.46 | |||