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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.26 | 0.6358 | -2.26 | -0.3557 |
| 2 | 3.39 | -4.3467 | 2.32 | -5.4237 |
| 3 | -79.61 | -15.8141 | -80.14 | -16.3410 |
| 4 | -1.29 | 0.6533 | -2.61 | -0.6686 |
| 5 | 0.02 | -3.3526 | -1.75 | -5.1190 |
| 6 | -71.06 | -13.9103 | -72.09 | -14.9394 |
| MD | -6.02 | -7.14 | ||
| MAD | 6.45 | 7.14 | ||
| RMSD | 8.89 | 9.54 | ||