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 | -32.61 | -0.7717 | -33.51 | -1.6734 |
| 2 | 0.21 | 0.2736 | 0.78 | 0.8419 |
| 3 | 39.21 | 1.9398 | 39.50 | 2.2276 |
| 4 | -18.15 | 0.7929 | -20.34 | -1.4029 |
| 5 | -45.04 | 3.2253 | -46.54 | 1.7333 |
| 6 | -39.40 | 5.6637 | -45.21 | -0.1529 |
| 7 | -26.45 | -2.0460 | -27.34 | -2.9440 |
| 8 | 36.96 | -3.4370 | 36.24 | -4.1627 |
| 9 | -13.96 | 0.6436 | -16.63 | -2.0291 |
| 10 | 19.42 | 0.6151 | 17.37 | -1.4317 |
| 11 | -24.18 | 6.6186 | -29.74 | 1.0623 |
| 12 | 15.09 | -2.5073 | 14.17 | -3.4315 |
| MD | 0.92 | -0.95 | ||
| MAD | 2.38 | 1.92 | ||
| RMSD | 3.09 | 2.21 | ||