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 | 0.90 | 0.3014 | 0.73 | 0.1352 |
| 2 | 0.94 | 0.3288 | 0.76 | 0.1432 |
| 3 | 1.90 | 0.9410 | 1.42 | 0.4560 |
| 4 | 3.53 | 0.7207 | 3.09 | 0.2732 |
| 5 | 0.93 | 0.3382 | 0.73 | 0.1330 |
| 6 | 0.96 | 0.3579 | 0.75 | 0.1504 |
| 7 | 1.97 | 1.0362 | 1.41 | 0.4769 |
| 8 | 1.93 | 0.7499 | 1.50 | 0.3267 |
| 9 | 1.91 | 0.6082 | 1.54 | 0.2330 |
| 10 | 2.91 | 1.6616 | 2.05 | 0.8007 |
| 11 | 3.46 | 0.8308 | 2.92 | 0.2929 |
| 12 | 3.52 | 0.7824 | 3.02 | 0.2796 |
| 13 | 4.40 | 1.1151 | 3.72 | 0.4420 |
| 14 | 4.45 | 1.3677 | 3.52 | 0.4357 |
| 15 | 6.23 | 1.3008 | 5.30 | 0.3783 |
| MD | 0.83 | 0.33 | ||
| MAD | 0.83 | 0.33 | ||
| RMSD | 0.92 | 0.37 | ||