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 | 0.62 | -0.9027 | 0.85 | -0.6684 |
| 2 | 2.12 | 0.5077 | 2.09 | 0.4797 |
| 3 | 2.60 | 0.6477 | 2.76 | 0.8089 |
| 4 | 1.34 | -0.4540 | 1.54 | -0.2510 |
| 5 | 1.88 | -0.2174 | 2.03 | -0.0703 |
| 6 | 2.56 | 0.6295 | 2.61 | 0.6763 |
| 7 | 1.42 | -0.7526 | 1.64 | -0.5351 |
| 8 | 1.64 | -0.7239 | 1.79 | -0.5698 |
| 9 | 2.39 | -0.1706 | 2.51 | -0.0476 |
| 10 | 3.06 | 0.3893 | 3.17 | 0.4996 |
| MD | -0.10 | 0.03 | ||
| MAD | 0.54 | 0.46 | ||
| RMSD | 0.58 | 0.52 | ||