All results were obtained with the aug-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 | 39.48 | 10.2838 | 39.48 | 10.2838 |
| 2 | 38.37 | 4.6723 | 38.37 | 4.6723 |
| 3 | 82.89 | 4.4897 | 82.89 | 4.4897 |
| 4 | 38.19 | 6.0906 | 38.19 | 6.0906 |
| 5 | 20.35 | 3.0455 | 20.35 | 3.0455 |
| 6 | 50.68 | 2.6762 | 50.68 | 2.6762 |
| 7 | 87.02 | 3.5180 | 87.02 | 3.5180 |
| 8 | 38.05 | 10.1461 | 38.05 | 10.1461 |
| 9 | 17.08 | 3.6817 | 17.07 | 3.6708 |
| 10 | 4.77 | 3.5714 | 4.76 | 3.5599 |
| 11 | 12.40 | 4.0964 | 12.40 | 4.0964 |
| 12 | 20.40 | 3.6021 | 20.40 | 3.6018 |
| 13 | 45.17 | 3.4709 | 45.17 | 3.4709 |
| 14 | 35.44 | 6.1350 | 35.44 | 6.1351 |
| 15 | 31.72 | 6.6164 | 31.72 | 6.6211 |
| 16 | 32.20 | 0.8033 | 32.17 | 0.7731 |
| 17 | 25.32 | 1.8243 | 25.32 | 1.8243 |
| 18 | 30.74 | 1.9393 | 30.74 | 1.9408 |
| 19 | 55.94 | 1.7392 | 55.94 | 1.7392 |
| 20 | 5.29 | -4.2137 | 5.29 | -4.2133 |
| 21 | 6.82 | 7.0197 | 6.82 | 7.0200 |
| 22 | 86.83 | -2.6746 | 86.83 | -2.6746 |
| 23 | 31.63 | 6.7290 | 31.63 | 6.7293 |
| 24 | 36.11 | -1.8943 | 36.11 | -1.8925 |
| 25 | 59.03 | 4.3323 | 59.10 | 4.3976 |
| MD | 3.67 | 3.67 | ||
| MAD | 4.37 | 4.37 | ||
| RMSD | 4.97 | 4.98 | ||