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 | 61.03 | 3.5867 |
| 2 | 36.44 | 1.0956 |
| 3 | 40.62 | 3.3689 |
| 4 | 35.25 | -0.0270 |
| 5 | 23.53 | 0.9595 |
| 6 | 5.03 | 6.0394 |
| 7 | 0.37 | -0.7121 |
| 8 | 4.78 | -4.7182 |
| 9 | 11.72 | 1.2249 |
| 10 | 61.58 | -7.9844 |
| 11 | 98.81 | 4.4486 |
| MD | 0.66 | |
| MAD | 3.11 | |
| RMSD | 3.94 | |