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 | 71.27 | 13.8281 | 71.27 | 13.8307 |
| 2 | 38.29 | 2.9534 | 39.36 | 4.0217 |
| 3 | 44.54 | 7.2852 | 45.44 | 8.1909 |
| 4 | 35.32 | 0.0441 | 37.62 | 2.3449 |
| 5 | 26.98 | 4.4050 | 28.37 | 5.7999 |
| 6 | -0.12 | 0.8878 | -0.53 | 0.4768 |
| 7 | 0.23 | -0.8476 | 0.78 | -0.2990 |
| 8 | 8.24 | -1.2617 | 8.41 | -1.0902 |
| 9 | 9.77 | -0.7301 | 10.71 | 0.2112 |
| 10 | 82.29 | 12.7309 | 84.58 | 15.0195 |
| 11 | 103.48 | 9.1186 | 103.56 | 9.2017 |
| MD | 4.40 | 5.25 | ||
| MAD | 4.92 | 5.50 | ||
| RMSD | 6.88 | 7.54 | ||