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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.60 | -0.5700 | 3.09 | -0.0845 |
| 2 | 4.71 | -0.3137 | 5.11 | 0.0852 |
| 3 | 17.95 | -0.8481 | 19.26 | 0.4610 |
| 4 | 14.51 | -1.6128 | 15.93 | -0.1870 |
| 5 | 18.31 | -2.3783 | 20.21 | -0.4799 |
| 6 | 14.32 | -2.6763 | 16.48 | -0.5153 |
| 7 | 13.43 | -3.3114 | 15.80 | -0.9380 |
| 8 | 0.06 | -0.4687 | 0.47 | -0.0647 |
| 9 | 0.62 | -0.8790 | 1.83 | 0.3266 |
| 10 | 0.42 | -1.0321 | 1.64 | 0.1896 |
| 11 | -0.65 | -3.2698 | 2.40 | -0.2176 |
| 12 | 0.74 | -3.4623 | 3.94 | -0.2607 |
| 13 | 4.97 | -4.7731 | 9.64 | -0.0966 |
| 14 | -0.22 | -4.8121 | 4.16 | -0.4289 |
| 15 | 5.63 | -6.0313 | 12.12 | 0.4604 |
| 16 | 1.02 | -0.4885 | 1.57 | 0.0617 |
| 17 | 2.56 | -0.7261 | 3.75 | 0.4552 |
| 18 | 1.35 | -0.9749 | 2.56 | 0.2388 |
| 19 | 3.64 | -0.9137 | 5.18 | 0.6332 |
| 20 | 0.73 | -1.9765 | 2.75 | 0.0382 |
| 21 | 2.90 | -2.7214 | 5.54 | -0.0804 |
| 22 | 4.64 | -2.4534 | 7.02 | -0.0664 |
| MD | -2.12 | -0.02 | ||
| MAD | 2.12 | 0.29 | ||
| RMSD | 2.65 | 0.37 | ||