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 | 1.61 | -0.0083 | 1.64 | 0.0240 | 0.72 | -0.8959 |
| 2 | 27.00 | 5.1191 | 26.85 | 4.9730 | 25.62 | 3.7402 |
| 3 | 9.87 | 2.6679 | 9.91 | 2.7059 | 10.17 | 2.9749 |
| 4 | 1.59 | 0.5953 | 1.38 | 0.3926 | 1.22 | 0.2259 |
| 5 | 0.50 | -0.4349 | 1.06 | 0.1307 | 1.52 | 0.5907 |
| 6 | 2.34 | -0.2833 | 1.88 | -0.7417 | 2.21 | -0.4146 |
| 7 | 15.61 | 4.4628 | 15.36 | 4.2096 | 14.72 | 3.5723 |
| 8 | 21.41 | -1.4905 | 21.80 | -1.1007 | 26.17 | 3.2724 |
| 9 | 5.97 | -0.9653 | 5.57 | -1.3726 | 6.04 | -0.8964 |
| 10 | 0.18 | -3.4043 | 2.03 | -1.5468 | 3.42 | -0.1567 |
| 11 | -11.12 | -13.0295 | -4.96 | -6.8689 | 0.46 | -1.4501 |
| 12 | 56.02 | 9.0730 | 55.01 | 8.0583 | 52.24 | 5.2944 |
| 13 | 37.66 | 1.6167 | 36.62 | 0.5766 | 39.04 | 3.0034 |
| 14 | 19.74 | -4.4550 | 19.63 | -4.5657 | 19.30 | -4.9027 |
| 15 | 7.31 | 0.0521 | 7.57 | 0.3098 | 7.27 | 0.0097 |
| 16 | 13.37 | 2.5587 | 13.37 | 2.5574 | 13.25 | 2.4444 |
| 17 | 27.21 | 0.2320 | 28.05 | 1.0709 | 28.35 | 1.3679 |
| 18 | 12.89 | 1.7257 | 12.56 | 1.4000 | 15.15 | 3.9875 |
| 19 | 6.80 | 2.1959 | 6.82 | 2.2249 | 6.72 | 2.1238 |
| 20 | 20.73 | 0.4983 | 20.62 | 0.3856 | 20.70 | 0.4749 |
| 21 | 1.22 | 0.2799 | 1.04 | 0.0986 | 1.06 | 0.1211 |
| 22 | 1.81 | -1.4248 | 1.94 | -1.2918 | 3.19 | -0.0371 |
| 23 | 4.79 | -0.4701 | 5.02 | -0.2359 | 5.13 | -0.1298 |
| 24 | 10.22 | -2.2963 | 10.38 | -2.1383 | 11.06 | -1.4601 |
| 25 | 30.87 | 4.3783 | 30.99 | 4.5035 | 31.46 | 4.9662 |
| 26 | 16.30 | -1.8622 | 16.16 | -2.0033 | 17.27 | -0.8886 |
| 27 | 70.92 | 6.7539 | 71.73 | 7.5637 | 74.13 | 9.9574 |
| 28 | 34.63 | 3.4105 | 34.68 | 3.4646 | 33.85 | 2.6265 |
| 29 | 11.25 | -0.6525 | 11.31 | -0.5901 | 14.78 | 2.8764 |
| 30 | 11.40 | 1.8999 | 11.18 | 1.6787 | 10.73 | 1.2270 |
| 31 | 12.20 | -1.8498 | 12.94 | -1.1078 | 16.67 | 2.6190 |
| 32 | 3.39 | -3.7091 | 3.21 | -3.8894 | 7.08 | -0.0202 |
| 33 | 10.91 | 5.2854 | 9.26 | 3.6407 | 8.96 | 3.3450 |
| 34 | 4.51 | -2.7535 | 4.53 | -2.7318 | 5.68 | -1.5775 |
| MD | 0.40 | 0.58 | 1.41 | |||
| MAD | 2.70 | 2.36 | 2.17 | |||
| RMSD | 3.84 | 3.18 | 2.99 | |||