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 | 39.26 | 3.4580 | 39.28 | 3.4783 |
| 2 | 55.05 | 2.4459 | 55.08 | 2.4806 |
| 3 | 31.92 | 0.5245 | 32.00 | 0.5961 |
| 4 | 27.80 | -0.6028 | 27.89 | -0.5144 |
| 5 | 38.19 | 0.3862 | 38.41 | 0.6076 |
| 6 | 31.11 | 1.1120 | 31.40 | 1.4044 |
| 7 | 23.23 | 1.8328 | 23.64 | 2.2372 |
| MD | 1.31 | 1.47 | ||
| MAD | 1.48 | 1.62 | ||
| RMSD | 1.83 | 1.94 | ||