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 | 40.10 | 1.7008 | 40.15 | 1.7457 |
| 2 | 25.00 | -0.0015 | 25.37 | 0.3744 |
| 3 | 17.45 | -1.7505 | 18.04 | -1.1553 |
| 4 | 103.76 | 20.5584 | 105.03 | 21.8337 |
| 5 | 59.94 | 5.3352 | 63.19 | 8.5915 |
| 6 | 48.46 | 1.3562 | 52.97 | 5.8730 |
| MD | 4.53 | 6.21 | ||
| MAD | 5.12 | 6.60 | ||
| RMSD | 8.75 | 9.91 | ||