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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.17 | -0.3470 | 1.47 | -0.0509 |
| 2 | 2.60 | 0.9896 | 2.52 | 0.9137 |
| 3 | 2.76 | 0.8099 | 2.91 | 0.9638 |
| 4 | 2.17 | 0.3764 | 2.37 | 0.5791 |
| 5 | 2.05 | -0.0501 | 2.22 | 0.1222 |
| 6 | 2.84 | 0.9043 | 2.79 | 0.8581 |
| 7 | 1.82 | -0.3556 | 2.07 | -0.1106 |
| 8 | 2.03 | -0.3247 | 2.22 | -0.1342 |
| 9 | 3.34 | 0.7759 | 3.42 | 0.8594 |
| 10 | 3.56 | 0.8890 | 3.59 | 0.9200 |
| MD | 0.37 | 0.49 | ||
| MAD | 0.58 | 0.55 | ||
| RMSD | 0.66 | 0.67 | ||