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 | 173.05 | 5.2519 | 173.10 | 5.2954 |
| 2 | 200.08 | 6.6819 | 200.24 | 6.8357 |
| 3 | 218.06 | 8.3639 | 218.22 | 8.5220 |
| 4 | 229.64 | 9.9417 | 229.80 | 10.1035 |
| 5 | 214.93 | 3.0305 | 214.94 | 3.0434 |
| 6 | 173.83 | 2.2257 | 173.83 | 2.2331 |
| 7 | 164.29 | 6.8899 | 164.33 | 6.9252 |
| 8 | 160.64 | 3.8380 | 160.76 | 3.9581 |
| 9 | 194.02 | 1.3223 | 194.17 | 1.4679 |
| 10 | 178.51 | 4.3124 | 178.54 | 4.3450 |
| 11 | 142.67 | 4.8697 | 142.68 | 4.8821 |
| 12 | 109.38 | 3.0788 | 109.38 | 3.0789 |
| MD | 4.98 | 5.06 | ||
| MAD | 4.98 | 5.06 | ||
| RMSD | 5.56 | 5.64 | ||