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 | -62.11 | 2.9741 |
| 2 | -26.58 | 0.0626 |
| 3 | -108.18 | -4.2660 |
| 4 | -54.38 | -1.6355 |
| 5 | -35.80 | -3.1477 |
| 6 | -27.53 | -0.7977 |
| 7 | -21.35 | -1.2368 |
| 8 | -38.86 | -2.6209 |
| 9 | 3.18 | -0.7867 |
| 10 | -21.25 | -1.7405 |
| 11 | -41.64 | -1.6116 |
| 12 | -26.94 | -0.8239 |
| 13 | -16.09 | -1.0407 |
| 14 | -2.95 | 0.0498 |
| 15 | -15.21 | 0.8914 |
| 16 | -3.11 | 0.0895 |
| 17 | -12.10 | 0.8019 |
| 18 | -9.31 | 0.1914 |
| 19 | -6.06 | 0.1393 |
| 20 | -15.79 | 0.7122 |
| 21 | -29.80 | 1.8046 |
| 22 | 6.40 | 0.8023 |
| 23 | -21.91 | -1.8089 |
| 24 | -3.29 | -0.8918 |
| 25 | -13.99 | -0.1912 |
| 26 | 0.34 | 0.9416 |
| 27 | -12.83 | 1.5675 |
| 28 | -9.14 | 1.6572 |
| 29 | -6.48 | 0.5208 |
| 30 | -2.79 | 0.5105 |
| MD | -0.30 | |
| MAD | 1.21 | |
| RMSD | 1.56 | |