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 | 1.46 | -0.0607 | 1.43 | -0.0914 |
| 2 | 1.50 | -0.1064 | 1.49 | -0.1235 |
| 3 | 1.64 | -0.3123 | 1.62 | -0.3256 |
| 4 | 1.84 | 0.0438 | 1.81 | 0.0111 |
| 5 | 1.92 | -0.1823 | 1.94 | -0.1628 |
| 6 | 2.10 | 0.1664 | 2.11 | 0.1757 |
| 7 | 2.17 | -0.0025 | 2.18 | 0.0046 |
| 8 | 2.26 | -0.0944 | 2.28 | -0.0743 |
| 9 | 2.76 | 0.1991 | 2.76 | 0.1963 |
| 10 | 2.56 | -0.1181 | 2.58 | -0.0903 |
| MD | -0.05 | -0.05 | ||
| MAD | 0.13 | 0.13 | ||
| RMSD | 0.15 | 0.15 | ||