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 | 39.78 | 1.3775 | 39.84 | 1.4432 |
| 2 | 24.73 | -0.2677 | 25.18 | 0.1812 |
| 3 | 17.08 | -2.1182 | 17.79 | -1.4107 |
| 4 | 102.52 | 19.3210 | 103.96 | 20.7642 |
| 5 | 58.31 | 3.7110 | 62.05 | 7.4493 |
| 6 | 47.15 | 0.0489 | 52.42 | 5.3228 |
| MD | 3.68 | 5.62 | ||
| MAD | 4.47 | 6.10 | ||
| RMSD | 8.10 | 9.30 | ||