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 | 8.78 | -1.0276 | 9.71 | -0.1007 |
| 2 | 8.41 | -1.2533 | 9.15 | -0.5138 |
| 3 | 10.41 | -0.9630 | 11.34 | -0.0308 |
| 4 | 7.88 | -1.1592 | 8.68 | -0.3628 |
| 5 | 7.40 | -1.3105 | 7.98 | -0.7288 |
| 6 | 9.25 | -1.6597 | 10.01 | -0.9033 |
| 7 | 11.70 | -1.3506 | 12.84 | -0.2132 |
| 8 | 10.24 | -1.6460 | 11.18 | -0.7121 |
| 9 | 12.04 | -1.4919 | 13.21 | -0.3196 |
| 10 | 10.04 | -1.3948 | 11.25 | -0.1773 |
| 11 | 11.54 | -1.4291 | 12.89 | -0.0755 |
| 12 | 11.53 | -1.2384 | 12.86 | 0.0872 |
| 13 | 9.63 | -1.5972 | 10.64 | -0.5901 |
| 14 | 8.60 | -1.5566 | 9.77 | -0.3894 |
| 15 | 13.12 | -1.9272 | 14.98 | -0.0661 |
| 16 | 1.00 | -1.3798 | 1.22 | -1.1634 |
| 17 | 9.31 | -1.3596 | 9.83 | -0.8386 |
| 18 | 4.51 | -1.8402 | 4.99 | -1.3553 |
| 19 | 13.00 | -1.8826 | 13.82 | -1.0648 |
| 20 | 8.38 | -2.2678 | 9.29 | -1.3578 |
| 21 | 7.65 | -2.4570 | 8.44 | -1.6715 |
| 22 | 6.90 | -2.2256 | 7.80 | -1.3318 |
| 23 | 8.30 | -2.1807 | 9.14 | -1.3386 |
| 24 | 7.29 | -2.5266 | 8.09 | -1.7260 |
| 25 | 15.57 | -3.7259 | 17.29 | -2.0121 |
| 26 | 5.47 | -4.2015 | 7.50 | -2.1691 |
| 27 | 11.35 | -3.8383 | 13.03 | -2.1611 |
| 28 | 22.56 | -3.4945 | 24.14 | -1.9148 |
| 29 | 19.75 | -3.7031 | 21.49 | -1.9642 |
| 30 | 23.81 | -4.1498 | 26.11 | -1.8453 |
| 31 | 21.52 | -3.8906 | 23.42 | -1.9893 |
| 32 | 22.49 | -5.0718 | 23.99 | -3.5694 |
| 33 | 32.75 | -6.8091 | 35.21 | -4.3538 |
| 34 | 24.82 | -7.5958 | 27.41 | -5.0056 |
| 35 | 44.47 | -6.9664 | 47.98 | -3.4619 |
| 36 | 36.74 | -10.3242 | 39.46 | -7.5982 |
| MD | -2.86 | -1.53 | ||
| MAD | 2.86 | 1.53 | ||
| RMSD | 3.57 | 2.20 | ||