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 | 33.48 | -7.1135 | 35.41 | -5.1834 |
| 2 | 8.22 | -3.4558 | 8.11 | -3.5667 |
| 3 | 30.80 | -4.1412 | 30.79 | -4.1549 |
| 4 | 26.73 | 0.8393 | 26.20 | 0.3080 |
| 5 | 16.08 | -2.7084 | 16.94 | -1.8487 |
| 6 | 27.41 | 9.1137 | 25.51 | 7.2078 |
| 7 | 21.10 | -1.2087 | 21.47 | -0.8439 |
| 8 | 3.93 | -3.9784 | 3.93 | -3.9786 |
| 9 | 36.31 | -1.8192 | 36.22 | -1.9078 |
| 10 | -0.44 | -1.4002 | -0.37 | -1.3261 |
| 11 | 31.09 | -3.9868 | 31.03 | -4.0466 |
| 12 | 3.58 | -1.6233 | 3.83 | -1.3681 |
| 13 | -16.64 | -20.5136 | -16.51 | -20.3841 |
| 14 | 23.06 | 0.4712 | 22.82 | 0.2309 |
| 15 | 10.45 | -0.6177 | 10.64 | -0.4270 |
| 16 | 17.76 | -8.3195 | 18.10 | -7.9826 |
| 17 | 15.85 | -1.1724 | 15.98 | -1.0411 |
| 18 | 3.90 | -0.6222 | 3.59 | -0.9302 |
| 19 | 4.25 | -9.1304 | 4.36 | -9.0174 |
| 20 | -7.24 | -7.7235 | -5.66 | -6.1426 |
| 21 | 15.96 | -11.6540 | 16.19 | -11.4203 |
| 22 | 15.34 | -0.7066 | 15.73 | -0.3161 |
| MD | -3.70 | -3.55 | ||
| MAD | 4.65 | 4.26 | ||
| RMSD | 6.69 | 6.34 | ||