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 | 1.61 | 2.6141 | 1.78 | 2.7761 |
| 2 | 22.81 | 36.1107 | 23.96 | 37.2628 |
| 3 | -1.02 | 13.2835 | -1.01 | 13.2927 |
| 4 | -7.75 | 11.4548 | -15.85 | 3.3492 |
| 5 | -41.36 | -21.8616 | -41.85 | -22.3478 |
| 6 | 15.48 | 42.3782 | 14.89 | 41.7880 |
| 7 | -39.06 | -0.9647 | -40.20 | -2.0994 |
| 8 | -130.90 | -42.4968 | -130.93 | -42.5271 |
| 9 | -107.73 | -6.7322 | -111.29 | -10.2872 |
| MD | 3.75 | 2.36 | ||
| MAD | 19.77 | 19.53 | ||
| RMSD | 25.26 | 25.27 | ||