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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -47.53 | -3.7317 |
| 2 | -64.39 | -5.0888 |
| 3 | -29.27 | 0.7297 |
| 4 | -33.44 | -0.3406 |
| 5 | -37.28 | -0.7774 |
| 6 | -49.26 | -1.0604 |
| 7 | -11.32 | 3.0789 |
| 8 | -13.14 | 3.0570 |
| 9 | -14.19 | 3.0075 |
| 10 | -16.14 | 3.0565 |
| 11 | -30.59 | 1.0096 |
| 12 | -31.11 | 0.9893 |
| 13 | -33.12 | 0.9790 |
| 14 | -33.57 | 0.8305 |
| MD | 0.41 | |
| MAD | 1.98 | |
| RMSD | 2.44 | |