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 | -29.08 | 2.7591 | -29.89 | 1.9499 |
| 2 | -3.38 | -3.3176 | -2.87 | -2.8088 |
| 3 | 34.47 | -2.7975 | 34.73 | -2.5398 |
| 4 | -8.23 | 10.7062 | -10.21 | 8.7299 |
| 5 | -40.73 | 7.5443 | -42.09 | 6.1821 |
| 6 | -25.05 | 20.0064 | -30.32 | 14.7402 |
| 7 | -23.12 | 1.2787 | -23.94 | 0.4643 |
| 8 | 39.48 | -0.9171 | 38.83 | -1.5699 |
| 9 | -11.37 | 3.2255 | -13.83 | 0.7670 |
| 10 | 20.13 | 1.3342 | 18.31 | -0.4912 |
| 11 | -18.53 | 12.2667 | -23.58 | 7.2239 |
| 12 | 15.95 | -1.6511 | 15.10 | -2.4997 |
| MD | 4.20 | 2.51 | ||
| MAD | 5.65 | 4.16 | ||
| RMSD | 7.99 | 5.86 | ||