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 | 28.78 | -6.5648 | 28.73 | -6.6088 |
| 2 | 28.79 | -2.1327 | 28.24 | -2.6805 |
| 3 | 26.24 | -2.0600 | 26.28 | -2.0235 |
| 4 | 35.39 | -4.1668 | 35.20 | -4.3593 |
| 5 | 26.12 | -2.0580 | 26.27 | -1.9101 |
| 6 | 31.35 | -4.2880 | 30.23 | -5.4136 |
| 7 | 22.92 | 0.7802 | 19.37 | -2.7717 |
| 8 | 21.59 | 3.3304 | 17.80 | -0.4580 |
| 9 | 20.83 | 11.0321 | 15.21 | 5.4099 |
| 10 | 14.74 | -8.8050 | 14.63 | -8.9236 |
| 11 | 23.48 | -2.8173 | 21.81 | -4.4879 |
| 12 | 17.99 | -0.1121 | 16.16 | -1.9363 |
| 13 | 14.80 | 2.5997 | 12.57 | 0.3714 |
| 14 | 10.59 | -0.5084 | 8.54 | -2.5568 |
| 15 | 7.38 | 2.0804 | 5.21 | -0.0924 |
| 16 | 7.18 | 3.1756 | 4.75 | 0.7502 |
| 17 | 13.84 | 2.3365 | 11.23 | -0.2657 |
| 18 | 8.36 | 4.3596 | 5.50 | 1.4984 |
| 19 | 3.44 | 4.8379 | 0.44 | 1.8403 |
| 20 | 21.66 | 6.6732 | 17.89 | 2.9097 |
| 21 | 20.31 | 6.7762 | 16.67 | 3.1387 |
| 22 | 27.57 | 7.7618 | 24.32 | 4.5126 |
| 23 | 33.71 | 8.3591 | 30.24 | 4.8856 |
| 24 | 26.38 | 8.2754 | 22.88 | 4.7794 |
| 25 | 26.26 | 8.0698 | 22.44 | 4.2454 |
| 26 | 36.85 | 8.7733 | 33.14 | 5.0690 |
| MD | 2.14 | -0.20 | ||
| MAD | 4.72 | 3.23 | ||
| RMSD | 5.59 | 3.87 | ||