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 | 0.89 | 0.0564 |
| 2 | 2.16 | -0.4445 |
| 3 | 2.98 | -0.3893 |
| 4 | 4.57 | -0.3010 |
| 5 | 4.83 | -0.3504 |
| 6 | 4.21 | -0.2568 |
| 7 | 4.40 | -0.2826 |
| 8 | 6.19 | -0.4958 |
| 9 | 6.21 | -0.5435 |
| 10 | 5.68 | -0.4006 |
| 11 | 5.68 | -0.3684 |
| 12 | 5.89 | -0.2789 |
| 13 | 6.43 | -0.3235 |
| 14 | 6.39 | -0.3223 |
| 15 | 0.21 | -0.0622 |
| 16 | 6.66 | 0.7378 |
| 17 | 5.68 | 0.3888 |
| MD | -0.21 | |
| MAD | 0.35 | |
| RMSD | 0.39 | |