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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 28.78 | -6.5648 | 28.95 | -6.3948 |
| 2 | 28.79 | -2.1327 | 27.83 | -3.0927 |
| 3 | 26.24 | -2.0600 | 26.94 | -1.3570 |
| 4 | 35.39 | -4.1668 | 34.49 | -5.0738 |
| 5 | 26.12 | -2.0580 | 25.87 | -2.3120 |
| 6 | 31.35 | -4.2880 | 28.44 | -7.1960 |
| 7 | 22.92 | 0.7802 | 16.45 | -5.6938 |
| 8 | 21.59 | 3.3304 | 14.77 | -3.4856 |
| 9 | 20.83 | 11.0321 | 10.70 | 0.9001 |
| 10 | 14.74 | -8.8050 | 14.61 | -8.9380 |
| 11 | 23.48 | -2.8173 | 21.25 | -5.0483 |
| 12 | 17.99 | -0.1121 | 15.19 | -2.9051 |
| 13 | 14.80 | 2.5997 | 11.33 | -0.8723 |
| 14 | 10.59 | -0.5084 | 7.74 | -3.3554 |
| 15 | 7.38 | 2.0804 | 4.10 | -1.1986 |
| 16 | 7.18 | 3.1756 | 3.47 | -0.5324 |
| 17 | 13.84 | 2.3365 | 10.06 | -1.4375 |
| 18 | 8.36 | 4.3596 | 3.79 | -0.2124 |
| 19 | 3.44 | 4.8379 | -1.13 | 0.2739 |
| 20 | 21.66 | 6.6732 | 14.82 | -0.1598 |
| 21 | 20.31 | 6.7762 | 13.65 | 0.1242 |
| 22 | 27.57 | 7.7618 | 21.99 | 2.1838 |
| 23 | 33.71 | 8.3591 | 27.46 | 2.1071 |
| 24 | 26.38 | 8.2754 | 19.99 | 1.8884 |
| 25 | 26.26 | 8.0698 | 19.44 | 1.2478 |
| 26 | 36.85 | 8.7733 | 30.82 | 2.7453 |
| MD | 2.14 | -1.84 | ||
| MAD | 4.72 | 2.72 | ||
| RMSD | 5.59 | 3.57 | ||
| max | 11.03 | 2.75 | ||
| min | -8.80 | -8.94 | ||