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 | -0.37 | -10.1837 | 4.86 | -4.9471 | 8.70 | -1.1110 |
| 2 | 1.94 | -7.7225 | 5.92 | -3.7373 | 8.71 | -0.9464 |
| 3 | 0.47 | -10.8959 | 6.04 | -5.3304 | 10.27 | -1.1023 |
| 4 | 0.52 | -8.5196 | 4.81 | -4.2330 | 8.02 | -1.0192 |
| 5 | 3.10 | -5.6113 | 6.06 | -2.6467 | 7.90 | -0.8118 |
| 6 | 3.84 | -7.0697 | 7.59 | -3.3154 | 9.88 | -1.0303 |
| 7 | 1.46 | -11.5943 | 7.55 | -5.4981 | 11.83 | -1.2223 |
| 8 | 2.67 | -9.2219 | 7.48 | -4.4144 | 10.72 | -1.1653 |
| 9 | 1.00 | -12.5330 | 7.49 | -6.0366 | 12.23 | -1.3032 |
| 10 | -1.17 | -12.5976 | 5.31 | -6.1224 | 10.04 | -1.3920 |
| 11 | -2.66 | -15.6283 | 5.10 | -7.8706 | 11.42 | -1.5477 |
| 12 | -1.59 | -14.3629 | 5.93 | -6.8381 | 11.53 | -1.2392 |
| 13 | 1.16 | -10.0732 | 6.29 | -4.9380 | 9.97 | -1.2622 |
| 14 | -0.82 | -10.9793 | 4.61 | -5.5536 | 8.75 | -1.4143 |
| 15 | -6.91 | -21.9622 | 3.90 | -11.1496 | 13.24 | -1.8101 |
| 16 | -2.24 | -4.6233 | -1.79 | -4.1653 | -0.82 | -3.2036 |
| 17 | 4.25 | -6.4243 | 6.49 | -4.1807 | 9.24 | -1.4343 |
| 18 | -0.66 | -7.0107 | 1.14 | -5.2080 | 2.80 | -3.5501 |
| 19 | 5.55 | -9.3307 | 9.33 | -5.5505 | 13.05 | -1.8318 |
| 20 | -1.26 | -11.9129 | 3.09 | -7.5557 | 6.84 | -3.8084 |
| 21 | 0.66 | -9.4458 | 3.83 | -6.2753 | 6.21 | -3.8982 |
| 22 | -2.12 | -11.2475 | 2.02 | -7.1075 | 5.37 | -3.7577 |
| 23 | 0.39 | -10.0938 | 3.98 | -6.5028 | 6.61 | -3.8676 |
| 24 | 0.34 | -9.4794 | 3.53 | -6.2936 | 5.93 | -3.8949 |
| 25 | 0.48 | -18.8245 | 7.63 | -11.6701 | 14.08 | -5.2243 |
| 26 | -11.00 | -20.6719 | -3.20 | -12.8656 | 4.26 | -5.4143 |
| 27 | -1.85 | -17.0357 | 4.46 | -10.7312 | 9.41 | -5.7831 |
| 28 | 9.67 | -16.3794 | 16.21 | -9.8408 | 22.62 | -3.4273 |
| 29 | 5.74 | -17.7145 | 13.08 | -10.3718 | 20.04 | -3.4133 |
| 30 | 6.26 | -21.7044 | 15.65 | -12.3085 | 24.05 | -3.9123 |
| 31 | 7.74 | -17.6743 | 16.05 | -9.3601 | 22.39 | -3.0169 |
| 32 | 9.26 | -18.2957 | 14.38 | -13.1759 | 22.99 | -4.5735 |
| 33 | 12.56 | -27.0025 | 22.43 | -17.1304 | 33.97 | -5.5919 |
| 34 | 2.91 | -29.5082 | 13.28 | -19.1413 | 26.69 | -5.7328 |
| 35 | 15.69 | -35.7483 | 30.46 | -20.9827 | 44.88 | -6.5621 |
| 36 | 16.35 | -30.7059 | 24.91 | -22.1547 | 38.96 | -8.0972 |
| MD | -14.44 | -8.48 | -3.01 | |||
| MAD | 14.44 | 8.48 | 3.01 | |||
| RMSD | 16.22 | 9.81 | 3.56 | |||