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 | 29.71 | -10.8822 | 35.26 | -5.3349 |
| 2 | 8.17 | -3.5134 | 7.92 | -3.7612 |
| 3 | 34.78 | -0.1569 | 35.61 | 0.6653 |
| 4 | 28.02 | 2.1293 | 27.62 | 1.7291 |
| 5 | 12.47 | -6.3213 | 15.24 | -3.5505 |
| 6 | 31.49 | 13.1945 | 25.58 | 7.2816 |
| 7 | 15.39 | -6.9197 | 16.62 | -5.6884 |
| 8 | 6.82 | -1.0885 | 7.20 | -0.7107 |
| 9 | 31.81 | -6.3190 | 32.20 | -5.9311 |
| 10 | -0.49 | -1.4456 | -0.50 | -1.4595 |
| 11 | 32.55 | -2.5288 | 32.65 | -2.4294 |
| 12 | 6.23 | 1.0333 | 6.77 | 1.5718 |
| 13 | -0.41 | -4.2814 | 0.33 | -3.5360 |
| 14 | 22.41 | -0.1801 | 21.76 | -0.8293 |
| 15 | 13.11 | 2.0447 | 13.78 | 2.7095 |
| 16 | 10.71 | -15.3652 | 12.26 | -13.8187 |
| 17 | 9.89 | -7.1308 | 9.66 | -7.3604 |
| 18 | 6.31 | 1.7867 | 5.51 | 0.9946 |
| 19 | 7.55 | -5.8325 | 8.68 | -4.7015 |
| 20 | -12.80 | -13.2848 | -8.95 | -9.4297 |
| 21 | 15.74 | -11.8700 | 16.72 | -10.8864 |
| 22 | 12.74 | -3.3135 | 13.81 | -2.2446 |
| MD | -3.65 | -3.03 | ||
| MAD | 5.48 | 4.39 | ||
| RMSD | 7.14 | 5.61 | ||