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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.06 | 0.9188 | 1.86 | 1.7230 |
| 2 | 1.51 | 0.6115 | 1.95 | 1.0458 |
| 3 | 0.94 | -0.2109 | 2.53 | 1.3811 |
| 4 | 1.83 | 1.0360 | 2.51 | 1.7159 |
| 5 | 0.90 | -0.4109 | 2.20 | 0.8908 |
| 6 | 2.13 | 0.2597 | 2.58 | 0.7074 |
| 7 | 1.98 | -0.3881 | 2.04 | -0.3346 |
| 8 | 2.30 | 0.2266 | 3.70 | 1.6284 |
| 9 | 2.18 | -0.3277 | 2.95 | 0.4440 |
| 10 | 2.50 | 0.4619 | 2.95 | 0.9099 |
| MD | 0.22 | 1.01 | ||
| MAD | 0.49 | 1.08 | ||
| RMSD | 0.56 | 1.18 | ||