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 | -2.43 | -0.5332 | -3.12 | -1.2219 |
| 2 | -6.56 | -14.2988 | -7.26 | -15.0037 |
| 3 | -70.79 | -6.9864 | -71.14 | -7.3432 |
| 4 | -3.42 | -1.4785 | -4.36 | -2.4202 |
| 5 | -8.95 | -12.3240 | -10.12 | -13.4881 |
| 6 | -59.59 | -2.4369 | -60.27 | -3.1177 |
| MD | -6.34 | -7.10 | ||
| MAD | 6.34 | 7.10 | ||
| RMSD | 8.30 | 8.93 | ||