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 | 2.83 | -0.3374 | 3.38 | 0.2139 |
| 2 | 4.77 | -0.2467 | 5.20 | 0.1775 |
| 3 | 16.36 | -2.4374 | 17.69 | -1.1129 |
| 4 | 13.82 | -2.3027 | 15.33 | -0.7903 |
| 5 | 17.24 | -3.4484 | 19.35 | -1.3412 |
| 6 | 14.22 | -2.7783 | 16.75 | -0.2461 |
| 7 | 13.39 | -3.3533 | 16.15 | -0.5913 |
| 8 | 0.22 | -0.3141 | 0.91 | 0.3826 |
| 9 | 0.51 | -0.9892 | 1.78 | 0.2755 |
| 10 | 0.12 | -1.3298 | 1.60 | 0.1453 |
| 11 | -1.89 | -4.5115 | 2.20 | -0.4182 |
| 12 | -0.71 | -4.9098 | 3.38 | -0.8161 |
| 13 | 2.75 | -6.9947 | 8.75 | -0.9912 |
| 14 | -2.45 | -7.0450 | 3.22 | -1.3680 |
| 15 | 1.06 | -10.5987 | 9.13 | -2.5299 |
| 16 | 1.29 | -0.2161 | 1.98 | 0.4724 |
| 17 | 2.20 | -1.0870 | 3.71 | 0.4246 |
| 18 | 1.05 | -1.2702 | 2.60 | 0.2822 |
| 19 | 2.76 | -1.7855 | 4.34 | -0.2069 |
| 20 | 0.15 | -2.5555 | 2.59 | -0.1187 |
| 21 | 2.12 | -3.5004 | 5.41 | -0.2071 |
| 22 | 3.64 | -3.4498 | 6.41 | -0.6796 |
| MD | -2.98 | -0.41 | ||
| MAD | 2.98 | 0.63 | ||
| RMSD | 3.91 | 0.84 | ||