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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.74 | -0.5466 | 1.44 | 0.1526 |
| 2 | 3.04 | 0.6151 | 3.50 | 1.0762 |
| 3 | 0.92 | -0.4752 | 1.52 | 0.1160 |
| 4 | 0.44 | -0.4058 | 0.90 | 0.0544 |
| 5 | 0.40 | -0.7606 | 0.96 | -0.2012 |
| 6 | 0.40 | -1.0226 | 0.96 | -0.4591 |
| 7 | 1.06 | 0.3709 | 1.33 | 0.6357 |
| 8 | 0.57 | -0.7455 | 1.34 | 0.0158 |
| 9 | 0.29 | -0.3943 | 0.77 | 0.0855 |
| 10 | 0.23 | -0.2063 | 0.47 | 0.0311 |
| 11 | 0.41 | -0.3907 | 0.98 | 0.1796 |
| 12 | 0.37 | -0.6680 | 1.10 | 0.0553 |
| 13 | 0.26 | -1.0309 | 1.13 | -0.1558 |
| 14 | 0.25 | -0.4501 | 0.78 | 0.0807 |
| 15 | 0.57 | -0.7274 | 1.18 | -0.1247 |
| 16 | 1.64 | -0.0593 | 1.89 | 0.1920 |
| 17 | 0.82 | -0.3204 | 1.19 | 0.0537 |
| 18 | 2.04 | -0.1572 | 2.44 | 0.2422 |
| 19 | 1.61 | -0.4561 | 2.09 | 0.0180 |
| 20 | 0.81 | -0.8271 | 1.36 | -0.2826 |
| 21 | 2.98 | 0.1834 | 3.44 | 0.6441 |
| 22 | -0.06 | -0.6378 | 0.44 | -0.1415 |
| 23 | 0.79 | 0.1089 | 1.04 | 0.3625 |
| 24 | 0.19 | -0.3148 | 0.55 | 0.0474 |
| 25 | 0.89 | -0.3452 | 1.36 | 0.1202 |
| 26 | 0.82 | -0.4240 | 1.35 | 0.1054 |
| 27 | 0.25 | -0.5888 | 0.79 | -0.0457 |
| 28 | 3.70 | 0.4052 | 4.17 | 0.8793 |
| MD | -0.37 | 0.13 | ||
| MAD | 0.49 | 0.23 | ||
| RMSD | 0.55 | 0.35 | ||