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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.83 | 1.6928 | 1.97 | 1.8321 |
| 2 | 1.95 | 1.0463 | 2.05 | 1.1532 |
| 3 | 2.25 | 1.1039 | 2.80 | 1.6485 |
| 4 | 2.28 | 1.4948 | 2.35 | 1.5646 |
| 5 | 1.98 | 0.6719 | 2.39 | 1.0818 |
| 6 | 2.45 | 0.5789 | 2.56 | 0.6887 |
| 7 | 2.09 | -0.2838 | 2.08 | -0.2945 |
| 8 | 3.17 | 1.1014 | 3.61 | 1.5363 |
| 9 | 2.99 | 0.4751 | 3.11 | 0.6040 |
| 10 | 3.32 | 1.2784 | 3.37 | 1.3263 |
| MD | 0.92 | 1.11 | ||
| MAD | 0.97 | 1.17 | ||
| RMSD | 1.07 | 1.27 | ||