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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.10 | -0.1956 | -3.01 | -1.1057 |
| 2 | 1.23 | -6.5098 | 0.46 | -7.2806 |
| 3 | -62.97 | 0.8327 | -63.41 | 0.3938 |
| 4 | -2.66 | -0.7235 | -3.86 | -1.9231 |
| 5 | -1.63 | -5.0035 | -2.98 | -6.3514 |
| 6 | -51.52 | 5.6279 | -52.39 | 4.7572 |
| MD | -1.00 | -1.92 | ||
| MAD | 3.15 | 3.64 | ||
| RMSD | 4.09 | 4.49 | ||