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 | 37.66 | 1.8614 | 38.26 | 2.4602 |
| 2 | 41.84 | -10.7613 | 42.74 | -9.8587 |
| 3 | 24.06 | -7.3434 | 26.26 | -5.1400 |
| 4 | 21.26 | -7.1353 | 24.28 | -4.1247 |
| 5 | 35.10 | -2.6980 | 37.19 | -0.6060 |
| 6 | 26.34 | -3.6582 | 29.49 | -0.5115 |
| 7 | 16.85 | -4.5541 | 21.15 | -0.2485 |
| MD | -4.90 | -2.58 | ||
| MAD | 5.43 | 3.28 | ||
| RMSD | 6.16 | 4.59 | ||