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 | 10.55 | 19.5537 | -0.35 | 8.6516 |
| 2 | -70.40 | -11.9028 | -63.36 | -4.8553 |
| 3 | 7.76 | 9.6630 | 4.65 | 6.5470 |
| 4 | 25.73 | 17.5283 | 19.67 | 11.4676 |
| 5 | -6.75 | -3.6530 | -4.15 | -1.0498 |
| 6 | -14.72 | -15.1218 | -4.13 | -4.5266 |
| MD | 2.68 | 2.71 | ||
| MAD | 12.90 | 6.18 | ||
| RMSD | 13.94 | 7.00 | ||