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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 167.63 | -0.1671 | 167.63 | -0.1668 |
| 2 | 193.52 | 0.1162 | 193.53 | 0.1300 |
| 3 | 210.28 | 0.5799 | 210.30 | 0.5979 |
| 4 | 220.79 | 1.0916 | 220.81 | 1.1109 |
| 5 | 209.99 | -1.9100 | 209.99 | -1.9099 |
| 6 | 171.56 | -0.0437 | 171.56 | -0.0437 |
| 7 | 157.90 | 0.4968 | 157.90 | 0.4972 |
| 8 | 158.15 | 1.3455 | 158.15 | 1.3466 |
| 9 | 191.57 | -1.1325 | 191.57 | -1.1320 |
| 10 | 172.75 | -1.4524 | 172.75 | -1.4523 |
| 11 | 136.38 | -1.4207 | 136.38 | -1.4207 |
| 12 | 110.01 | 3.7082 | 110.01 | 3.7082 |
| MD | 0.10 | 0.11 | ||
| MAD | 1.12 | 1.13 | ||
| RMSD | 1.48 | 1.49 | ||