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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 40.60 | 2.2047 | 40.69 | 2.2948 |
| 2 | 25.72 | 0.7175 | 26.12 | 1.1158 |
| 3 | 18.69 | -0.5108 | 19.32 | 0.1164 |
| 4 | 97.83 | 14.6265 | 98.89 | 15.6940 |
| 5 | 59.36 | 4.7644 | 62.53 | 7.9321 |
| 6 | 49.32 | 2.2171 | 54.03 | 6.9260 |
| MD | 4.00 | 5.68 | ||
| MAD | 4.17 | 5.68 | ||
| RMSD | 6.42 | 7.79 | ||