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 | 0.79 | -0.7328 | 0.98 | -0.5372 |
| 2 | 2.61 | 1.0046 | 2.59 | 0.9817 |
| 3 | 2.89 | 0.9443 | 3.03 | 1.0834 |
| 4 | 1.88 | 0.0876 | 2.05 | 0.2593 |
| 5 | 1.97 | -0.1309 | 2.10 | -0.0020 |
| 6 | 2.99 | 1.0520 | 3.03 | 1.1015 |
| 7 | 1.65 | -0.5308 | 1.84 | -0.3412 |
| 8 | 1.84 | -0.5145 | 1.98 | -0.3786 |
| 9 | 3.01 | 0.4489 | 3.12 | 0.5601 |
| 10 | 3.57 | 0.8924 | 3.67 | 0.9997 |
| MD | 0.25 | 0.37 | ||
| MAD | 0.63 | 0.62 | ||
| RMSD | 0.72 | 0.73 | ||