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 | -0.61 | 1.2878 | -2.51 | -0.6137 |
| 2 | 3.03 | -4.7080 | 1.22 | -6.5235 |
| 3 | -57.94 | 5.8604 | -58.87 | 4.9295 |
| 4 | -1.03 | 0.9099 | -3.45 | -1.5052 |
| 5 | -1.14 | -4.5085 | -4.24 | -7.6097 |
| 6 | -48.32 | 8.8258 | -50.27 | 6.8832 |
| MD | 1.28 | -0.74 | ||
| MAD | 4.35 | 4.68 | ||
| RMSD | 5.12 | 5.40 | ||