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 | -3.95 | -4.0909 | -1.56 | -1.7031 |
| 2 | -1.81 | -2.7108 | -0.67 | -1.5695 |
| 3 | -3.67 | -4.8164 | 0.16 | -0.9891 |
| 4 | -2.48 | -3.2679 | -0.49 | -1.2828 |
| 5 | -3.12 | -4.4291 | 0.13 | -1.1752 |
| 6 | -0.62 | -2.4923 | 0.48 | -1.3914 |
| 7 | 0.64 | -1.7281 | 1.10 | -1.2749 |
| 8 | -2.50 | -4.5665 | 0.98 | -1.0855 |
| 9 | -1.55 | -4.0622 | 0.61 | -1.8953 |
| 10 | -1.28 | -3.3158 | 0.48 | -1.5606 |
| MD | -3.55 | -1.39 | ||
| MAD | 3.55 | 1.39 | ||
| RMSD | 3.68 | 1.42 | ||