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 | 35.34 | 0.0021 |
| 2 | 30.22 | -0.7038 |
| 3 | 27.16 | -1.1373 |
| 4 | 39.75 | 0.1875 |
| 5 | 27.52 | -0.6555 |
| 6 | 35.10 | -0.5405 |
| 7 | 22.02 | -0.1221 |
| 8 | 17.90 | -0.3559 |
| 9 | 14.21 | 4.4086 |
| 10 | 23.96 | 0.4142 |
| 11 | 27.85 | 1.5491 |
| 12 | 20.17 | 2.0714 |
| 13 | 14.80 | 2.6003 |
| 14 | 11.55 | 0.4498 |
| 15 | 6.77 | 1.4674 |
| 16 | 5.07 | 1.0662 |
| 17 | 13.42 | 1.9184 |
| 18 | 6.15 | 2.1549 |
| 19 | 0.78 | 2.1827 |
| 20 | 17.95 | 2.9677 |
| 21 | 16.05 | 2.5241 |
| 22 | 23.89 | 4.0786 |
| 23 | 29.20 | 3.8441 |
| 24 | 21.56 | 3.4553 |
| 25 | 21.60 | 3.4113 |
| 26 | 32.32 | 4.2456 |
| MD | 1.60 | |
| MAD | 1.87 | |
| RMSD | 2.32 | |