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 | 16.48 | 25.4844 | 2.14 | 11.1366 |
| 2 | -71.00 | -12.5016 | -61.27 | -2.7701 |
| 3 | 6.31 | 8.2051 | 1.76 | 3.6594 |
| 4 | 21.69 | 13.4869 | 13.09 | 4.8890 |
| 5 | -6.72 | -3.6172 | -3.43 | -0.3273 |
| 6 | -15.98 | -16.3824 | -1.86 | -2.2582 |
| MD | 2.45 | 2.39 | ||
| MAD | 13.28 | 4.17 | ||
| RMSD | 14.92 | 5.39 | ||