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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 171.26 | 3.4636 | 172.19 | 4.3866 |
| 2 | 200.81 | 7.4081 | 201.44 | 8.0401 |
| 3 | 218.90 | 9.2023 | 219.58 | 9.8833 |
| 4 | 230.50 | 10.7961 | 231.21 | 11.5101 |
| 5 | 213.74 | 1.8446 | 213.95 | 2.0496 |
| 6 | 173.37 | 1.7682 | 173.48 | 1.8772 |
| 7 | 161.33 | 3.9316 | 161.93 | 4.5346 |
| 8 | 160.19 | 3.3934 | 160.53 | 3.7324 |
| 9 | 196.16 | 3.4648 | 196.66 | 3.9558 |
| 10 | 177.75 | 3.5494 | 178.30 | 4.1044 |
| 11 | 141.03 | 3.2349 | 141.26 | 3.4569 |
| 12 | 109.15 | 2.8472 | 109.15 | 2.8492 |
| MD | 4.58 | 5.03 | ||
| MAD | 4.58 | 5.03 | ||
| RMSD | 5.36 | 5.84 | ||
| max | 10.80 | 11.51 | ||
| min | 1.77 | 1.88 | ||