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 | 1.76 | 2.7605 | 2.00 | 2.9955 |
| 2 | -49.59 | -36.2890 | -47.16 | -33.8585 |
| 3 | -1.49 | 12.8107 | -1.49 | 12.8106 |
| 4 | 11.82 | 31.0162 | 1.26 | 20.4620 |
| 5 | 14.75 | 34.2531 | 14.22 | 33.7206 |
| 6 | -27.73 | -0.8318 | -28.48 | -1.5824 |
| 7 | -22.29 | 15.8082 | -23.78 | 14.3158 |
| 8 | -103.24 | -14.8351 | -103.28 | -14.8834 |
| 9 | -76.10 | 24.8960 | -81.00 | 19.9997 |
| MD | 7.73 | 6.00 | ||
| MAD | 19.28 | 17.18 | ||
| RMSD | 22.89 | 20.29 | ||