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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.06 | -0.0248 | 0.20 | 0.1223 |
| 2 | -0.16 | -0.4393 | 0.31 | 0.0268 |
| 3 | -0.33 | -0.7251 | 0.39 | -0.0117 |
| 4 | -0.48 | -1.0399 | 0.54 | -0.0170 |
| 5 | -0.52 | -1.1668 | 0.69 | 0.0434 |
| 6 | -0.60 | -1.3901 | 0.86 | 0.0672 |
| MD | -0.80 | 0.04 | ||
| MAD | 0.80 | 0.05 | ||
| RMSD | 0.92 | 0.06 | ||