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 | -96.14 | -31.0629 | -95.99 | -30.9079 | -93.60 | -28.5168 |
| 2 | -26.51 | 0.1323 | -26.02 | 0.6207 | -24.60 | 2.0448 |
| 3 | -133.16 | -29.2472 | -133.15 | -29.2440 | -132.76 | -28.8517 |
| 4 | -61.99 | -9.2482 | -62.47 | -9.7317 | -61.76 | -9.0179 |
| 5 | -45.31 | -12.6584 | -45.20 | -12.5494 | -40.69 | -8.0420 |
| 6 | -37.76 | -11.0259 | -37.81 | -11.0783 | -33.31 | -6.5806 |
| 7 | -21.92 | -1.8065 | -22.12 | -2.0063 | -23.97 | -3.8647 |
| 8 | -35.61 | 0.6283 | -35.22 | 1.0227 | -37.86 | -1.6227 |
| 9 | 9.28 | 5.3062 | 9.25 | 5.2779 | 6.77 | 2.8040 |
| 10 | -8.30 | 11.2080 | -8.43 | 11.0799 | -10.26 | 9.2470 |
| 11 | -40.21 | -0.1837 | -40.53 | -0.5043 | -42.12 | -2.0921 |
| 12 | -20.83 | 5.2938 | -22.78 | 3.3422 | -28.22 | -2.0956 |
| 13 | -9.79 | 5.2601 | -9.81 | 5.2391 | -9.14 | 5.9104 |
| 14 | -6.80 | -3.7981 | -6.80 | -3.7966 | -4.97 | -1.9749 |
| 15 | -3.62 | 12.4818 | -3.62 | 12.4768 | -4.49 | 11.6078 |
| 16 | -1.41 | 1.7918 | -1.44 | 1.7646 | -3.07 | 0.1289 |
| 17 | -2.21 | 10.6900 | -2.19 | 10.7122 | -1.42 | 11.4789 |
| 18 | -4.11 | 5.3897 | -4.10 | 5.4025 | -3.48 | 6.0217 |
| 19 | -8.21 | -2.0063 | -8.23 | -2.0320 | -8.05 | -1.8461 |
| 20 | -4.75 | 11.7500 | -4.37 | 12.1287 | -3.83 | 12.6741 |
| 21 | -13.11 | 18.4903 | -13.11 | 18.4900 | -13.28 | 18.3171 |
| 22 | 16.87 | 11.2678 | 16.89 | 11.2947 | 18.05 | 12.4466 |
| 23 | -20.10 | 0.0042 | -19.98 | 0.1173 | -17.49 | 2.6144 |
| 24 | -15.46 | -13.0597 | -15.46 | -13.0593 | -14.98 | -12.5755 |
| 25 | -15.29 | -1.4924 | -15.26 | -1.4580 | -12.77 | 1.0339 |
| 26 | 8.66 | 9.2615 | 8.66 | 9.2627 | 10.00 | 10.6006 |
| 27 | -18.84 | -4.4385 | -18.86 | -4.4579 | -19.20 | -4.8024 |
| 28 | -16.30 | -5.4985 | -16.67 | -5.8744 | -16.80 | -5.9975 |
| 29 | -0.64 | 6.3603 | -0.27 | 6.7261 | -0.35 | 6.6524 |
| 30 | 1.90 | 5.2003 | 1.91 | 5.2096 | 2.06 | 5.3572 |
| MD | -0.17 | -0.22 | 0.04 | |||
| MAD | 8.20 | 8.23 | 7.89 | |||
| RMSD | 11.11 | 11.11 | 10.59 | |||