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 | 0.86 | -0.7569 | 0.89 | -0.7296 |
| 2 | 18.02 | -3.8597 | 17.91 | -3.9707 |
| 3 | 0.69 | -6.5111 | 0.72 | -6.4826 |
| 4 | 1.18 | 0.1921 | 1.04 | 0.0540 |
| 5 | 0.65 | -0.2780 | 1.01 | 0.0754 |
| 6 | 3.21 | 0.5864 | 2.92 | 0.3022 |
| 7 | 4.25 | -6.9026 | 4.15 | -6.9994 |
| 8 | 21.81 | -1.0914 | 21.90 | -1.0031 |
| 9 | 6.42 | -0.5208 | 6.19 | -0.7545 |
| 10 | 1.95 | -1.6267 | 3.13 | -0.4475 |
| 11 | -4.01 | -5.9178 | 0.01 | -1.8951 |
| 12 | 42.54 | -4.4080 | 42.06 | -4.8864 |
| 13 | 38.02 | 1.9839 | 37.30 | 1.2600 |
| 14 | 24.03 | -0.1710 | 23.96 | -0.2391 |
| 15 | 8.02 | 0.7617 | 8.15 | 0.8877 |
| 16 | 4.41 | -6.4009 | 4.42 | -6.3853 |
| 17 | 27.27 | 0.2857 | 27.74 | 0.7571 |
| 18 | 11.23 | 0.0685 | 10.97 | -0.1860 |
| 19 | 5.03 | 0.4292 | 5.06 | 0.4592 |
| 20 | 18.24 | -1.9916 | 18.16 | -2.0724 |
| 21 | 1.20 | 0.2576 | 1.10 | 0.1575 |
| 22 | 3.85 | 0.6206 | 3.92 | 0.6859 |
| 23 | 5.32 | 0.0639 | 5.47 | 0.2074 |
| 24 | 12.24 | -0.2814 | 12.27 | -0.2457 |
| 25 | 22.91 | -3.5788 | 22.95 | -3.5422 |
| 26 | 18.02 | -0.1357 | 17.90 | -0.2645 |
| 27 | 66.57 | 2.4005 | 67.04 | 2.8661 |
| 28 | 27.93 | -3.2884 | 27.94 | -3.2827 |
| 29 | 17.82 | 5.9196 | 17.75 | 5.8496 |
| 30 | 10.77 | 1.2702 | 10.59 | 1.0907 |
| 31 | 20.40 | 6.3499 | 20.69 | 6.6359 |
| 32 | 10.31 | 3.2053 | 10.20 | 3.1048 |
| 33 | 10.88 | 5.2638 | 9.74 | 4.1154 |
| 34 | 8.12 | 0.8647 | 8.15 | 0.8933 |
| MD | -0.51 | -0.41 | ||
| MAD | 2.30 | 2.14 | ||
| RMSD | 3.25 | 3.09 | ||