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 | 1.70 | 0.1736 | 1.69 | 0.1674 |
| 2 | 1.19 | -0.4169 | 1.18 | -0.4278 |
| 3 | 1.65 | -0.3000 | 1.63 | -0.3174 |
| 4 | 1.68 | -0.1194 | 1.66 | -0.1354 |
| 5 | 2.10 | 0.0015 | 2.09 | -0.0050 |
| 6 | 1.51 | -0.4236 | 1.49 | -0.4449 |
| 7 | 2.18 | 0.0065 | 2.17 | -0.0095 |
| 8 | 2.31 | -0.0455 | 2.31 | -0.0535 |
| 9 | 2.46 | -0.1009 | 2.43 | -0.1276 |
| 10 | 2.23 | -0.4422 | 2.21 | -0.4651 |
| MD | -0.17 | -0.18 | ||
| MAD | 0.20 | 0.22 | ||
| RMSD | 0.26 | 0.28 | ||