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. J. Chem. Theory Comput. 2011, 7, 291-309.
| XYG3 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.68 | 0.0790 |
| 2 | 0.66 | 0.0419 |
| 3 | 1.10 | 0.1438 |
| 4 | 3.02 | 0.2051 |
| 5 | 0.69 | 0.1000 |
| 6 | 0.69 | 0.0851 |
| 7 | 1.15 | 0.2161 |
| 8 | 1.33 | 0.1522 |
| 9 | 1.48 | 0.1804 |
| 10 | 1.57 | 0.3236 |
| 11 | 2.91 | 0.2808 |
| 12 | 3.01 | 0.2743 |
| 13 | 3.64 | 0.3537 |
| 14 | 3.47 | 0.3877 |
| 15 | 5.40 | 0.4737 |
| MD | 0.22 | |
| MAD | 0.22 | |
| RMSD | 0.25 | |