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 | 1.58 | 2.5822 | 1.72 | 2.7222 |
| 2 | 24.03 | 37.3253 | 24.84 | 38.1360 |
| 3 | -1.07 | 13.2347 | -1.06 | 13.2441 |
| 4 | -9.87 | 9.3325 | -17.21 | 1.9869 |
| 5 | -43.05 | -23.5471 | -43.48 | -23.9778 |
| 6 | 15.12 | 42.0244 | 14.60 | 41.5013 |
| 7 | -40.43 | -2.3301 | -41.44 | -3.3412 |
| 8 | -134.92 | -46.5240 | -134.95 | -46.5498 |
| 9 | -113.04 | -12.0383 | -116.18 | -15.1834 |
| MD | 2.23 | 0.95 | ||
| MAD | 20.99 | 20.74 | ||
| RMSD | 26.45 | 26.56 | ||