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 | 2.36 | -0.8108 | 3.03 | -0.1399 |
| 2 | 4.60 | -0.4235 | 5.14 | 0.1166 |
| 3 | 18.04 | -0.7608 | 19.70 | 0.8979 |
| 4 | 14.19 | -1.9322 | 16.05 | -0.0670 |
| 5 | 17.74 | -2.9520 | 20.22 | -0.4661 |
| 6 | 13.95 | -3.0492 | 16.85 | -0.1451 |
| 7 | 13.11 | -3.6260 | 16.25 | -0.4889 |
| 8 | -0.15 | -0.6821 | 0.49 | -0.0435 |
| 9 | 0.06 | -1.4357 | 1.58 | 0.0825 |
| 10 | -0.05 | -1.4966 | 1.65 | 0.1980 |
| 11 | -1.69 | -4.3132 | 2.74 | 0.1152 |
| 12 | -0.50 | -4.6992 | 4.03 | -0.1686 |
| 13 | 3.23 | -6.5127 | 9.86 | 0.1237 |
| 14 | -2.02 | -6.6099 | 4.25 | -0.3377 |
| 15 | 2.52 | -9.1383 | 11.60 | -0.0564 |
| 16 | 0.89 | -0.6214 | 1.66 | 0.1532 |
| 17 | 2.29 | -0.9999 | 3.97 | 0.6752 |
| 18 | 0.99 | -1.3264 | 2.74 | 0.4166 |
| 19 | 3.24 | -1.3074 | 5.29 | 0.7360 |
| 20 | 0.28 | -2.4294 | 3.08 | 0.3739 |
| 21 | 2.20 | -3.4151 | 5.89 | 0.2740 |
| 22 | 3.86 | -3.2320 | 7.05 | -0.0430 |
| MD | -2.81 | 0.10 | ||
| MAD | 2.81 | 0.28 | ||
| RMSD | 3.59 | 0.37 | ||