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 | 0.87 | 0.0365 | 0.77 | -0.0618 |
| 2 | 2.25 | -0.3472 | 2.65 | 0.0493 |
| 3 | 3.07 | -0.2997 | 3.36 | -0.0120 |
| 4 | 3.96 | -0.9149 | 4.15 | -0.7234 |
| 5 | 4.22 | -0.9618 | 4.47 | -0.7126 |
| 6 | 4.36 | -0.1100 | 4.37 | -0.0963 |
| 7 | 4.30 | -0.3827 | 4.31 | -0.3661 |
| 8 | 4.92 | -1.7690 | 5.33 | -1.3575 |
| 9 | 5.11 | -1.6426 | 5.50 | -1.2483 |
| 10 | 5.08 | -1.0018 | 5.33 | -0.7512 |
| 11 | 5.28 | -0.7655 | 5.54 | -0.5112 |
| 12 | 5.75 | -0.4218 | 5.74 | -0.4254 |
| 13 | 5.20 | -1.5501 | 5.51 | -1.2398 |
| 14 | 5.09 | -1.6245 | 5.31 | -1.3954 |
| 15 | 0.49 | 0.2228 | 0.44 | 0.1735 |
| 16 | 8.10 | 2.1848 | 6.86 | 0.9436 |
| 17 | 6.38 | 1.0858 | 5.07 | -0.2159 |
| MD | -0.49 | -0.47 | ||
| MAD | 0.90 | 0.60 | ||
| RMSD | 1.11 | 0.77 | ||