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.
| SSB | SSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.97 | -0.0749 | -2.98 | -1.0781 |
| 2 | 3.13 | -4.6067 | 2.26 | -5.4820 |
| 3 | -59.46 | 4.3377 | -59.95 | 3.8498 |
| 4 | -2.44 | -0.5030 | -3.76 | -1.8177 |
| 5 | 0.12 | -3.2500 | -1.40 | -4.7702 |
| 6 | -48.12 | 9.0344 | -49.09 | 8.0599 |
| MD | 0.82 | -0.21 | ||
| MAD | 3.63 | 4.18 | ||
| RMSD | 4.70 | 4.78 | ||