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 | 30.24 | 1.0397 |
| 2 | 33.58 | -0.1158 |
| 3 | 76.87 | -1.5288 |
| 4 | 30.41 | -1.6917 |
| 5 | 20.19 | 2.8905 |
| 6 | 49.91 | 1.9051 |
| 7 | 84.30 | 0.8049 |
| 8 | 28.92 | 1.0243 |
| 9 | 12.94 | -0.4555 |
| 10 | -0.87 | -2.0703 |
| 11 | 7.15 | -1.1483 |
| 12 | 14.72 | -2.0815 |
| 13 | 39.32 | -2.3774 |
| 14 | 28.22 | -1.0846 |
| 15 | 25.37 | 0.2746 |
| 16 | 30.95 | -0.4453 |
| 17 | 24.35 | 0.8534 |
| 18 | 28.33 | -0.4655 |
| 19 | 53.36 | -0.8373 |
| 20 | 6.08 | -3.4192 |
| 21 | 3.03 | 3.2253 |
| 22 | 93.48 | 3.9847 |
| 23 | 26.56 | 1.6596 |
| 24 | 37.80 | -0.2015 |
| 25 | 58.46 | 3.7563 |
| MD | 0.14 | |
| MAD | 1.57 | |
| RMSD | 1.94 | |