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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.05 | -0.1536 | -3.09 | -1.1946 |
| 2 | -1.81 | -9.5462 | -2.73 | -10.4744 |
| 3 | -62.21 | 1.5913 | -62.72 | 1.0807 |
| 4 | -2.81 | -0.8715 | -4.17 | -2.2342 |
| 5 | -4.80 | -8.1699 | -6.40 | -9.7735 |
| 6 | -51.11 | 6.0360 | -52.13 | 5.0158 |
| MD | -1.85 | -2.93 | ||
| MAD | 4.39 | 4.96 | ||
| RMSD | 5.74 | 6.30 | ||