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 | -1.09 | 0.8088 | -2.48 | -0.5822 |
| 2 | 0.43 | -7.3059 | -0.95 | -8.6944 |
| 3 | -67.60 | -3.7993 | -68.31 | -4.5124 |
| 4 | -1.52 | 0.4217 | -3.32 | -1.3821 |
| 5 | -3.13 | -6.4954 | -5.46 | -8.8326 |
| 6 | -57.63 | -0.4757 | -59.06 | -1.9087 |
| MD | -2.81 | -4.32 | ||
| MAD | 3.22 | 4.32 | ||
| RMSD | 4.30 | 5.48 | ||