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 | -32.03 | -0.1936 | -32.04 | -0.1997 |
| 2 | -0.43 | -0.3681 | -0.43 | -0.3654 |
| 3 | 39.06 | 1.7939 | 39.06 | 1.7948 |
| 4 | -20.15 | -1.2127 | -20.19 | -1.2542 |
| 5 | -49.82 | -1.5516 | -49.89 | -1.6249 |
| 6 | -46.50 | -1.4397 | -46.72 | -1.6557 |
| 7 | -24.67 | -0.2689 | -24.69 | -0.2918 |
| 8 | 40.10 | -0.3015 | 40.08 | -0.3239 |
| 9 | -13.77 | 0.8307 | -14.01 | 0.5908 |
| 10 | 17.23 | -1.5730 | 17.17 | -1.6325 |
| 11 | -29.06 | 1.7397 | -29.35 | 1.4542 |
| 12 | 15.58 | -2.0179 | 15.48 | -2.1174 |
| MD | -0.38 | -0.47 | ||
| MAD | 1.11 | 1.11 | ||
| RMSD | 1.28 | 1.30 | ||