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 | -0.29 | -1.5791 | 1.10 | -0.1864 |
| 2 | 1.69 | -0.7253 | 2.58 | 0.1576 |
| 3 | 0.04 | -1.3627 | 1.21 | -0.1868 |
| 4 | -0.20 | -1.0519 | 0.71 | -0.1377 |
| 5 | -0.13 | -1.2923 | 0.98 | -0.1760 |
| 6 | 0.00 | -1.4228 | 1.10 | -0.3160 |
| 7 | -0.11 | -0.8010 | 0.37 | -0.3160 |
| 8 | -0.22 | -1.5382 | 1.25 | -0.0672 |
| 9 | -0.38 | -1.0570 | 0.55 | -0.1294 |
| 10 | -0.15 | -0.5881 | 0.24 | -0.2042 |
| 11 | -0.29 | -1.0885 | 0.83 | 0.0297 |
| 12 | -0.27 | -1.3119 | 1.18 | 0.1417 |
| 13 | -0.36 | -1.6475 | 1.43 | 0.1404 |
| 14 | -0.37 | -1.0675 | 0.67 | -0.0308 |
| 15 | -0.16 | -1.4553 | 1.03 | -0.2732 |
| 16 | 1.27 | -0.4271 | 1.74 | 0.0358 |
| 17 | 0.34 | -0.7957 | 1.05 | -0.0880 |
| 18 | 1.47 | -0.7290 | 2.24 | 0.0432 |
| 19 | 1.17 | -0.9000 | 2.10 | 0.0274 |
| 20 | 0.51 | -1.1341 | 1.58 | -0.0608 |
| 21 | 2.08 | -0.7222 | 2.95 | 0.1464 |
| 22 | -0.46 | -1.0430 | 0.52 | -0.0601 |
| 23 | -0.04 | -0.7169 | 0.43 | -0.2452 |
| 24 | -0.37 | -0.8697 | 0.32 | -0.1787 |
| 25 | 0.25 | -0.9865 | 1.19 | -0.0547 |
| 26 | 0.14 | -1.1001 | 1.19 | -0.0512 |
| 27 | -0.21 | -1.0496 | 0.86 | 0.0184 |
| 28 | 2.54 | -0.7502 | 3.46 | 0.1736 |
| MD | -1.04 | -0.07 | ||
| MAD | 1.04 | 0.13 | ||
| RMSD | 1.09 | 0.16 | ||