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 | -18.01 | -2.8121 | -17.98 | -2.7824 |
| 2 | -6.83 | -8.7256 | -6.83 | -8.7293 |
| 3 | 3.00 | -3.8044 | 3.00 | -3.8028 |
| 4 | -3.81 | -10.8140 | -3.81 | -10.8075 |
| 5 | -2.03 | -2.1253 | -2.01 | -2.1106 |
| 6 | -0.77 | -2.1652 | -0.76 | -2.1586 |
| 7 | -5.67 | -2.4650 | -5.66 | -2.4604 |
| 8 | -3.42 | -2.1219 | -3.42 | -2.1175 |
| 9 | -3.97 | -2.1723 | -3.97 | -2.1659 |
| 10 | -20.35 | -2.8540 | -20.34 | -2.8443 |
| 11 | -12.82 | -2.8173 | -12.82 | -2.8153 |
| 12 | -12.17 | -3.5736 | -12.17 | -3.5724 |
| 13 | -9.05 | -2.7499 | -9.04 | -2.7415 |
| 14 | -9.27 | -2.9747 | -9.26 | -2.9564 |
| 15 | -9.42 | -2.8181 | -9.40 | -2.7990 |
| 16 | -9.19 | -2.7853 | -9.18 | -2.7789 |
| 17 | -4.93 | -1.9267 | -4.91 | -1.9099 |
| 18 | -4.76 | -0.8634 | -4.76 | -0.8632 |
| 19 | -13.69 | -1.6938 | -13.69 | -1.6933 |
| 20 | 3.11 | -1.5886 | 3.11 | -1.5873 |
| 21 | -14.42 | -1.8246 | -14.42 | -1.8172 |
| 22 | -13.39 | -2.2881 | -13.37 | -2.2748 |
| 23 | -11.33 | -2.7278 | -11.32 | -2.7245 |
| 24 | -14.65 | -1.8483 | -14.64 | -1.8361 |
| 25 | -6.32 | -3.0228 | -6.32 | -3.0206 |
| 26 | -5.08 | -1.1803 | -5.06 | -1.1564 |
| 27 | -3.91 | -1.2110 | -3.90 | -1.2043 |
| 28 | -7.72 | -1.8234 | -7.71 | -1.8108 |
| 29 | -8.27 | -2.0691 | -8.25 | -2.0484 |
| 30 | -5.44 | -1.2426 | -5.44 | -1.2423 |
| 31 | -2.00 | -2.6981 | -1.99 | -2.6939 |
| 32 | -13.37 | -2.5688 | -13.36 | -2.5570 |
| 33 | -11.76 | -3.3642 | -11.75 | -3.3546 |
| 34 | 0.03 | -2.6654 | 0.04 | -2.6637 |
| 35 | -11.91 | -2.5137 | -11.91 | -2.5128 |
| 36 | -2.97 | -2.9671 | -2.95 | -2.9483 |
| 37 | -6.22 | -3.3153 | -6.21 | -3.3055 |
| 38 | -29.16 | -6.6626 | -29.16 | -6.6605 |
| 39 | -29.66 | -5.5583 | -29.65 | -5.5512 |
| 40 | -31.23 | -5.8338 | -31.23 | -5.8279 |
| 41 | -16.87 | -3.7696 | -16.86 | -3.7627 |
| 42 | -12.43 | -6.0261 | -12.43 | -6.0343 |
| 43 | -3.82 | -1.5212 | -3.79 | -1.4923 |
| MD | -3.08 | -3.07 | ||
| MAD | 3.08 | 3.07 | ||
| RMSD | 3.65 | 3.64 | ||