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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 3.18 | 0.0143 | 3.23 | 0.0560 |
| 2 | 5.25 | 0.2340 | 5.28 | 0.2560 |
| 3 | 19.45 | 0.6528 | 19.52 | 0.7223 |
| 4 | 15.93 | -0.1880 | 16.05 | -0.0677 |
| 5 | 19.89 | -0.8037 | 20.27 | -0.4173 |
| 6 | 15.73 | -1.2740 | 16.16 | -0.8392 |
| 7 | 15.17 | -1.5719 | 15.68 | -1.0634 |
| 8 | 0.35 | -0.1769 | 0.42 | -0.1099 |
| 9 | 1.46 | -0.0367 | 1.58 | 0.0756 |
| 10 | 1.26 | -0.1939 | 1.50 | 0.0502 |
| 11 | 2.58 | -0.0388 | 3.10 | 0.4812 |
| 12 | 3.88 | -0.3164 | 4.26 | 0.0620 |
| 13 | 9.72 | -0.0198 | 10.32 | 0.5788 |
| 14 | 4.36 | -0.2280 | 5.04 | 0.4495 |
| 15 | 12.17 | 0.5097 | 13.02 | 1.3586 |
| 16 | 1.36 | -0.1541 | 1.43 | -0.0777 |
| 17 | 3.68 | 0.3863 | 3.81 | 0.5236 |
| 18 | 2.31 | -0.0091 | 2.50 | 0.1818 |
| 19 | 4.80 | 0.2475 | 4.95 | 0.3975 |
| 20 | 2.24 | -0.4715 | 2.69 | -0.0205 |
| 21 | 4.90 | -0.7217 | 5.47 | -0.1540 |
| 22 | 6.56 | -0.5264 | 7.07 | -0.0198 |
| MD | -0.21 | 0.11 | ||
| MAD | 0.40 | 0.36 | ||
| RMSD | 0.56 | 0.51 | ||