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 | 78.46 | 21.0246 | 78.47 | 21.0258 |
| 2 | 50.50 | 15.1555 | 51.07 | 15.7323 |
| 3 | 60.72 | 23.4672 | 61.17 | 23.9233 |
| 4 | 48.10 | 12.8172 | 49.38 | 14.0976 |
| 5 | 35.70 | 13.1285 | 36.46 | 13.8909 |
| 6 | 26.43 | 27.4397 | 26.24 | 27.2491 |
| 7 | 2.60 | 1.5221 | 2.97 | 1.8896 |
| 8 | 8.80 | -0.6974 | 8.86 | -0.6365 |
| 9 | 19.47 | 8.9730 | 19.96 | 9.4624 |
| 10 | 69.44 | -0.1158 | 70.56 | 0.9953 |
| 11 | 118.17 | 23.8114 | 118.22 | 23.8640 |
| MD | 13.32 | 13.77 | ||
| MAD | 13.47 | 13.89 | ||
| RMSD | 16.41 | 16.68 | ||