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 | -5.06 | -5.1967 | -1.81 | -1.9505 |
| 2 | -1.56 | -2.4550 | -0.03 | -0.9269 |
| 3 | -4.90 | -6.0452 | 0.15 | -0.9998 |
| 4 | -3.40 | -4.1875 | -0.77 | -1.5556 |
| 5 | -4.17 | -5.4801 | 0.15 | -1.1622 |
| 6 | -0.30 | -2.1723 | 1.12 | -0.7496 |
| 7 | 0.64 | -1.7315 | 1.37 | -1.0028 |
| 8 | -3.50 | -5.5710 | 1.13 | -0.9424 |
| 9 | -2.14 | -4.6488 | 0.76 | -1.7518 |
| 10 | -2.46 | -4.5034 | 0.01 | -2.0343 |
| MD | -4.20 | -1.31 | ||
| MAD | 4.20 | 1.31 | ||
| RMSD | 4.45 | 1.38 | ||