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 | 39.54 | 1.1400 | 39.62 | 1.2188 |
| 2 | 24.80 | -0.2027 | 25.29 | 0.2855 |
| 3 | 17.37 | -1.8289 | 18.14 | -1.0604 |
| 4 | 93.83 | 10.6301 | 95.35 | 12.1529 |
| 5 | 53.96 | -0.6446 | 57.95 | 3.3549 |
| 6 | 44.79 | -2.3147 | 50.48 | 3.3789 |
| MD | 1.13 | 3.22 | ||
| MAD | 2.79 | 3.58 | ||
| RMSD | 4.54 | 5.37 | ||