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 | -0.90 | -2.1959 | 1.55 | 0.2458 |
| 2 | -1.38 | -3.3536 | 2.24 | 0.2701 |
| 3 | -2.10 | -4.8915 | 3.25 | 0.4568 |
| 4 | -2.81 | -6.4907 | 4.14 | 0.4624 |
| 5 | -3.55 | -8.1576 | 5.11 | 0.5004 |
| 6 | -4.38 | -9.9829 | 5.90 | 0.3038 |
| MD | -5.85 | 0.37 | ||
| MAD | 5.85 | 0.37 | ||
| RMSD | 6.43 | 0.39 | ||