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 | 171.87 | 4.0655 | 171.95 | 4.1515 |
| 2 | 200.94 | 7.5379 | 201.17 | 7.7744 |
| 3 | 218.86 | 9.1628 | 219.10 | 9.4040 |
| 4 | 230.31 | 10.6120 | 230.56 | 10.8576 |
| 5 | 214.25 | 2.3514 | 214.28 | 2.3775 |
| 6 | 173.86 | 2.2562 | 173.87 | 2.2712 |
| 7 | 161.75 | 4.3507 | 161.82 | 4.4227 |
| 8 | 159.55 | 2.7544 | 159.76 | 2.9557 |
| 9 | 196.50 | 3.7978 | 196.78 | 4.0834 |
| 10 | 177.54 | 3.3421 | 177.61 | 3.4076 |
| 11 | 140.66 | 2.8616 | 140.69 | 2.8866 |
| 12 | 108.60 | 2.3048 | 108.60 | 2.3050 |
| MD | 4.62 | 4.74 | ||
| MAD | 4.62 | 4.74 | ||
| RMSD | 5.37 | 5.52 | ||