All results were obtained with the aug-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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 5.02 | 0.0079 |
| 2 | 15.79 | -0.0055 |
| 3 | 28.06 | 0.6589 |
| 4 | 36.77 | 0.8719 |
| 5 | 46.82 | 0.8150 |
| 6 | 46.78 | 0.9781 |
| 7 | 46.33 | 1.0327 |
| 8 | 45.30 | 1.0044 |
| 9 | 74.15 | 1.5524 |
| 10 | 74.13 | 1.5337 |
| 11 | 201.70 | 1.5979 |
| 12 | 210.96 | -1.6393 |
| 13 | 210.60 | -4.3989 |
| 14 | 212.77 | -5.1347 |
| 15 | 34.81 | 1.3092 |
| 16 | 58.44 | 1.5434 |
| 17 | 78.13 | 1.6336 |
| 18 | 118.91 | 1.1132 |
| 19 | 116.30 | 1.4016 |
| 20 | 26.76 | 0.1581 |
| 21 | 48.88 | 0.4814 |
| 22 | 68.00 | 0.3997 |
| 23 | 85.04 | 0.2412 |
| 24 | 86.19 | 1.3925 |
| 25 | 102.12 | 1.4201 |
| 26 | 117.32 | 1.6245 |
| 27 | 28.35 | -0.1485 |
| MD | 0.42 | |
| MAD | 1.26 | |
| RMSD | 1.70 | |