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 | 2.40 | -0.7743 | 3.16 | -0.0119 |
| 2 | 4.83 | -0.1940 | 5.43 | 0.4104 |
| 3 | 18.18 | -0.6192 | 20.09 | 1.2916 |
| 4 | 14.45 | -1.6693 | 16.58 | 0.4609 |
| 5 | 18.16 | -2.5303 | 20.98 | 0.2899 |
| 6 | 14.54 | -2.4583 | 17.88 | 0.8843 |
| 7 | 13.47 | -3.2739 | 17.10 | 0.3609 |
| 8 | -0.15 | -0.6829 | 0.69 | 0.1647 |
| 9 | -0.28 | -1.7784 | 1.50 | -0.0040 |
| 10 | -0.40 | -1.8483 | 1.53 | 0.0820 |
| 11 | -2.79 | -5.4087 | 2.48 | -0.1418 |
| 12 | -1.70 | -5.8959 | 3.71 | -0.4903 |
| 13 | 1.52 | -8.2189 | 9.42 | -0.3164 |
| 14 | -3.47 | -8.0622 | 3.93 | -0.6617 |
| 15 | -0.12 | -11.7807 | 10.58 | -1.0789 |
| 16 | 0.91 | -0.5952 | 1.82 | 0.3144 |
| 17 | 1.85 | -1.4447 | 3.84 | 0.5547 |
| 18 | 0.58 | -1.7391 | 2.61 | 0.2906 |
| 19 | 2.52 | -2.0255 | 4.77 | 0.2182 |
| 20 | -0.37 | -3.0809 | 2.80 | 0.0903 |
| 21 | 1.42 | -4.2013 | 5.68 | 0.0609 |
| 22 | 3.21 | -3.8828 | 6.86 | -0.2328 |
| MD | -3.28 | 0.12 | ||
| MAD | 3.28 | 0.38 | ||
| RMSD | 4.38 | 0.51 | ||