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 | 0.79 | -0.4972 |
| 2 | 2.54 | 0.1199 |
| 3 | 1.06 | -0.3405 |
| 4 | 0.54 | -0.3129 |
| 5 | 0.68 | -0.4847 |
| 6 | 1.02 | -0.3993 |
| 7 | 0.43 | -0.2582 |
| 8 | 0.95 | -0.3712 |
| 9 | 0.32 | -0.3553 |
| 10 | 0.26 | -0.1829 |
| 11 | 0.51 | -0.2893 |
| 12 | 0.61 | -0.4350 |
| 13 | 0.86 | -0.4301 |
| 14 | 0.51 | -0.1949 |
| 15 | 0.97 | -0.3281 |
| 16 | 1.63 | -0.0691 |
| 17 | 0.89 | -0.2472 |
| 18 | 1.94 | -0.2563 |
| 19 | 1.73 | -0.3399 |
| 20 | 1.31 | -0.3277 |
| 21 | 2.83 | 0.0265 |
| 22 | 0.39 | -0.1892 |
| 23 | 0.61 | -0.0730 |
| 24 | 0.28 | -0.2171 |
| 25 | 1.03 | -0.2112 |
| 26 | 0.97 | -0.2708 |
| 27 | 0.57 | -0.2687 |
| 28 | 3.35 | 0.0553 |
| MD | -0.26 | |
| MAD | 0.27 | |
| RMSD | 0.30 | |