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 | 3.12 | -0.0460 |
| 2 | 5.33 | 0.3087 |
| 3 | 19.29 | 0.4866 |
| 4 | 16.13 | 0.0062 |
| 5 | 20.59 | -0.1028 |
| 6 | 16.92 | -0.0781 |
| 7 | 16.34 | -0.3993 |
| 8 | 0.28 | -0.2463 |
| 9 | 1.18 | -0.3246 |
| 10 | 1.08 | -0.3704 |
| 11 | 1.62 | -0.9974 |
| 12 | 3.42 | -0.7772 |
| 13 | 8.66 | -1.0830 |
| 14 | 3.29 | -1.3042 |
| 15 | 10.32 | -1.3437 |
| 16 | 1.42 | -0.0865 |
| 17 | 3.23 | -0.0583 |
| 18 | 2.06 | -0.2568 |
| 19 | 4.37 | -0.1767 |
| 20 | 2.24 | -0.4734 |
| 21 | 5.03 | -0.5868 |
| 22 | 6.68 | -0.4055 |
| MD | -0.38 | |
| MAD | 0.45 | |
| RMSD | 0.60 | |