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 | 1.02 | 2.0207 | 1.14 | 2.1368 |
| 2 | 14.08 | 27.3814 | 15.02 | 28.3244 |
| 3 | -0.92 | 13.3811 | -0.92 | 13.3782 |
| 4 | -14.31 | 4.8948 | -20.61 | -1.4082 |
| 5 | -34.32 | -14.8202 | -34.43 | -14.9271 |
| 6 | 0.49 | 27.3870 | 0.15 | 27.0521 |
| 7 | -41.63 | -3.5284 | -42.42 | -4.3157 |
| 8 | -131.52 | -43.1244 | -131.55 | -43.1509 |
| 9 | -123.20 | -22.1980 | -125.80 | -24.7958 |
| MD | -0.96 | -1.97 | ||
| MAD | 17.64 | 17.72 | ||
| RMSD | 21.84 | 22.21 | ||