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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 171.26 | 3.4636 | 171.35 | 3.5472 |
| 2 | 200.81 | 7.4081 | 201.06 | 7.6581 |
| 3 | 218.90 | 9.2023 | 219.16 | 9.4555 |
| 4 | 230.50 | 10.7961 | 230.75 | 11.0526 |
| 5 | 213.74 | 1.8446 | 213.77 | 1.8701 |
| 6 | 173.37 | 1.7682 | 173.38 | 1.7828 |
| 7 | 161.33 | 3.9316 | 161.40 | 4.0013 |
| 8 | 160.19 | 3.3934 | 160.42 | 3.6165 |
| 9 | 196.16 | 3.4648 | 196.45 | 3.7492 |
| 10 | 177.75 | 3.5494 | 177.81 | 3.6133 |
| 11 | 141.03 | 3.2349 | 141.06 | 3.2592 |
| 12 | 109.15 | 2.8472 | 109.15 | 2.8473 |
| MD | 4.58 | 4.70 | ||
| MAD | 4.58 | 4.70 | ||
| RMSD | 5.36 | 5.51 | ||