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 | 42.64 | 6.8408 | 43.07 | 7.2720 |
| 2 | 48.37 | -4.2265 | 49.02 | -3.5833 |
| 3 | 31.78 | 0.3809 | 33.50 | 2.1038 |
| 4 | 29.04 | 0.6373 | 31.47 | 3.0706 |
| 5 | 39.91 | 2.1078 | 41.47 | 3.6720 |
| 6 | 32.41 | 2.4118 | 34.73 | 4.7288 |
| 7 | 24.24 | 2.8385 | 27.41 | 6.0097 |
| MD | 1.57 | 3.32 | ||
| MAD | 2.78 | 4.35 | ||
| RMSD | 3.45 | 4.65 | ||