All results were obtained with the aug-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 | 5.24 | 0.2347 |
| 2 | 16.32 | 0.5201 |
| 3 | 28.54 | 1.1443 |
| 4 | 37.55 | 1.6487 |
| 5 | 47.20 | 1.2031 |
| 6 | 47.10 | 1.2989 |
| 7 | 47.07 | 1.7677 |
| 8 | 46.44 | 2.1404 |
| 9 | 74.56 | 1.9579 |
| 10 | 74.50 | 1.9045 |
| 11 | 204.51 | 4.4129 |
| 12 | 211.31 | -1.2921 |
| 13 | 211.84 | -3.1556 |
| 14 | 213.83 | -4.0713 |
| 15 | 34.48 | 0.9829 |
| 16 | 58.39 | 1.4868 |
| 17 | 78.38 | 1.8797 |
| 18 | 119.89 | 2.0898 |
| 19 | 117.32 | 2.4175 |
| 20 | 26.64 | 0.0437 |
| 21 | 48.89 | 0.4874 |
| 22 | 67.89 | 0.2921 |
| 23 | 84.52 | -0.2752 |
| 24 | 85.28 | 0.4830 |
| 25 | 100.93 | 0.2293 |
| 26 | 116.02 | 0.3203 |
| 27 | 28.56 | 0.0630 |
| MD | 0.75 | |
| MAD | 1.40 | |
| RMSD | 1.81 | |