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 | -32.45 | -0.6083 | -34.23 | -2.3893 |
| 2 | -0.60 | -0.5373 | 1.00 | 1.0637 |
| 3 | 37.61 | 0.3395 | 38.33 | 1.0635 |
| 4 | -17.14 | 1.7979 | -21.40 | -2.4621 |
| 5 | -45.61 | 2.6593 | -47.55 | 0.7223 |
| 6 | -37.52 | 7.5421 | -47.82 | -2.7649 |
| MD | 1.87 | -0.79 | ||
| MAD | 2.25 | 1.74 | ||
| RMSD | 3.37 | 1.92 | ||
| max | 7.54 | 1.06 | ||
| min | -0.61 | -2.76 | ||