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.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.90 | -0.2660 | 3.60 | 0.4331 |
| 2 | 5.43 | 0.4108 | 5.98 | 0.9629 |
| 3 | 17.43 | -1.3697 | 19.15 | 0.3539 |
| 4 | 14.27 | -1.8531 | 16.20 | 0.0840 |
| 5 | 18.07 | -2.6159 | 20.67 | -0.0202 |
| 6 | 14.42 | -2.5765 | 17.50 | 0.5046 |
| 7 | 13.44 | -3.3039 | 16.78 | 0.0419 |
| 8 | 0.03 | -0.4988 | 0.81 | 0.2833 |
| 9 | -0.02 | -1.5236 | 1.58 | 0.0753 |
| 10 | -0.36 | -1.8057 | 1.43 | -0.0244 |
| 11 | -3.01 | -5.6320 | 1.85 | -0.7708 |
| 12 | -1.81 | -6.0140 | 3.14 | -1.0624 |
| 13 | 1.65 | -8.0882 | 8.91 | -0.8341 |
| 14 | -3.86 | -8.4450 | 2.96 | -1.6302 |
| 15 | -0.56 | -12.2240 | 9.25 | -2.4090 |
| 16 | 1.02 | -0.4948 | 1.85 | 0.3406 |
| 17 | 1.91 | -1.3845 | 3.74 | 0.4507 |
| 18 | 0.63 | -1.6915 | 2.50 | 0.1810 |
| 19 | 2.10 | -2.4520 | 4.15 | -0.4029 |
| 20 | -0.56 | -3.2748 | 2.38 | -0.3334 |
| 21 | 1.01 | -4.6091 | 4.96 | -0.6631 |
| 22 | 3.49 | -3.5953 | 6.86 | -0.2328 |
| MD | -3.33 | -0.21 | ||
| MAD | 3.37 | 0.55 | ||
| RMSD | 4.50 | 0.79 | ||