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 | 168.15 | 0.3531 |
| 2 | 196.22 | 2.8222 |
| 3 | 213.68 | 3.9797 |
| 4 | 224.72 | 5.0166 |
| 5 | 211.95 | 0.0496 |
| 6 | 171.69 | 0.0897 |
| 7 | 156.60 | -0.8044 |
| 8 | 156.03 | -0.7730 |
| 9 | 194.42 | 1.7188 |
| 10 | 174.24 | 0.0413 |
| 11 | 137.41 | -0.3947 |
| 12 | 105.18 | -1.1215 |
| MD | 0.91 | |
| MAD | 1.43 | |
| RMSD | 2.14 | |