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 | 77.47 | 20.0259 | 77.47 | 20.0285 |
| 2 | 41.69 | 6.3516 | 42.90 | 7.5585 |
| 3 | 50.52 | 13.2673 | 51.47 | 14.2219 |
| 4 | 38.65 | 3.3668 | 41.14 | 5.8612 |
| 5 | 27.15 | 4.5813 | 28.70 | 6.1321 |
| 6 | 14.50 | 15.5116 | 14.09 | 15.1007 |
| 7 | 1.35 | 0.2701 | 1.97 | 0.8879 |
| 8 | 4.72 | -4.7767 | 4.84 | -4.6621 |
| 9 | 14.61 | 4.1141 | 15.58 | 5.0810 |
| 10 | 73.19 | 3.6315 | 75.45 | 5.8889 |
| 11 | 112.97 | 18.6061 | 113.07 | 18.7118 |
| MD | 7.72 | 8.62 | ||
| MAD | 8.59 | 9.47 | ||
| RMSD | 10.83 | 11.26 | ||