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 | -48.73 | -4.9348 | -50.73 | -6.9302 |
| 2 | -68.83 | -9.5256 | -70.05 | -10.7467 |
| 3 | -31.66 | -1.6642 | -33.99 | -3.9946 |
| 4 | -39.86 | -6.7623 | -41.41 | -8.3128 |
| 5 | -38.17 | -1.6734 | -40.95 | -4.4453 |
| 6 | -54.31 | -6.1068 | -56.24 | -8.0374 |
| 7 | -9.07 | 5.3348 | -12.71 | 1.6885 |
| 8 | -11.47 | 4.7337 | -14.85 | 1.3455 |
| 9 | -11.89 | 5.3075 | -15.63 | 1.5696 |
| 10 | -14.61 | 4.5896 | -18.09 | 1.1125 |
| 11 | -28.22 | 3.3801 | -32.21 | -0.6090 |
| 12 | -29.25 | 2.8504 | -33.17 | -1.0702 |
| 13 | -30.83 | 3.2684 | -34.92 | -0.8204 |
| 14 | -31.80 | 2.5968 | -35.79 | -1.3925 |
| MD | 0.10 | -2.90 | ||
| MAD | 4.48 | 3.72 | ||
| RMSD | 4.93 | 4.97 | ||