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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 38.85 | 3.0482 | 39.75 | 3.9524 |
| 2 | 46.58 | -6.0212 | 47.92 | -4.6756 |
| 3 | 28.16 | -3.2442 | 31.62 | 0.2198 |
| 4 | 24.59 | -3.8063 | 29.42 | 1.0150 |
| 5 | 36.86 | -0.9356 | 39.71 | 1.9130 |
| 6 | 27.50 | -2.4952 | 31.84 | 1.8401 |
| 7 | 17.18 | -4.2161 | 23.16 | 1.7609 |
| MD | -2.52 | 0.86 | ||
| MAD | 3.40 | 2.20 | ||
| RMSD | 3.69 | 2.64 | ||