All results were obtained with the def2-QZVP basis set.
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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -15.04 | 0.1583 | -14.79 | 0.4117 |
| 2 | 1.29 | -0.6086 | 1.64 | -0.2624 |
| 3 | 5.76 | -1.0402 | 6.01 | -0.7902 |
| 4 | -0.87 | -7.8744 | -0.17 | -7.1654 |
| 5 | -0.67 | -0.7715 | -0.24 | -0.3420 |
| 6 | 0.64 | -0.7565 | 1.02 | -0.3791 |
| 7 | -2.53 | 0.6652 | -2.17 | 1.0324 |
| 8 | -1.96 | -0.6575 | -1.68 | -0.3774 |
| 9 | -2.70 | -0.9032 | -2.42 | -0.6237 |
| 10 | -17.88 | -0.3760 | -17.68 | -0.1807 |
| 11 | -9.80 | 0.1952 | -9.61 | 0.3925 |
| 12 | -8.15 | 0.4482 | -8.04 | 0.5612 |
| 13 | -6.39 | -0.0876 | -6.16 | 0.1383 |
| 14 | -6.35 | -0.0473 | -6.12 | 0.1797 |
| 15 | -6.59 | 0.0113 | -6.32 | 0.2797 |
| 16 | -6.49 | -0.0854 | -6.23 | 0.1697 |
| 17 | -3.52 | -0.5188 | -3.15 | -0.1550 |
| 18 | -5.13 | -1.2305 | -5.03 | -1.1288 |
| 19 | -13.43 | -1.4265 | -13.24 | -1.2414 |
| 20 | 3.73 | -0.9689 | 3.96 | -0.7366 |
| 21 | -13.95 | -1.3525 | -13.66 | -1.0587 |
| 22 | -11.53 | -0.4287 | -11.35 | -0.2480 |
| 23 | -9.91 | -1.3140 | -9.65 | -1.0542 |
| 24 | -14.03 | -1.2257 | -13.58 | -0.7776 |
| 25 | -3.39 | -0.0876 | -3.10 | 0.2023 |
| 26 | -5.19 | -1.2854 | -4.87 | -0.9653 |
| 27 | -4.21 | -1.5100 | -3.96 | -1.2639 |
| 28 | -7.09 | -1.1866 | -6.78 | -0.8839 |
| 29 | -7.47 | -1.2655 | -7.08 | -0.8779 |
| 30 | -5.69 | -1.4899 | -5.56 | -1.3585 |
| 31 | 0.35 | -0.3508 | 0.42 | -0.2782 |
| 32 | -11.46 | -0.6588 | -11.28 | -0.4806 |
| 33 | -8.98 | -0.5837 | -8.80 | -0.4035 |
| 34 | 1.64 | -1.0633 | 1.80 | -0.8979 |
| 35 | -10.27 | -0.8712 | -10.14 | -0.7427 |
| 36 | -0.51 | -0.5057 | -0.16 | -0.1613 |
| 37 | -3.65 | -0.7486 | -3.32 | -0.4166 |
| 38 | -24.71 | -2.2140 | -24.41 | -1.9107 |
| 39 | -26.32 | -2.2239 | -25.91 | -1.8149 |
| 40 | -28.12 | -2.7220 | -27.68 | -2.2825 |
| 41 | -13.09 | 0.0062 | -12.97 | 0.1280 |
| 42 | -8.95 | -2.5454 | -8.06 | -1.6555 |
| 43 | -2.88 | -0.5786 | -2.36 | -0.0644 |
| MD | -0.98 | -0.69 | ||
| MAD | 1.05 | 0.85 | ||
| RMSD | 1.63 | 1.40 | ||