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 | 0.85 | 0.2492 | 0.32 | -0.2768 |
| 2 | 0.87 | 0.2540 | 0.28 | -0.3300 |
| 3 | 1.76 | 0.7971 | 0.29 | -0.6689 |
| 4 | 3.41 | 0.5988 | 2.06 | -0.7542 |
| 5 | 0.87 | 0.2759 | 0.26 | -0.3371 |
| 6 | 0.90 | 0.2921 | 0.25 | -0.3559 |
| 7 | 1.81 | 0.8750 | 0.19 | -0.7440 |
| 8 | 1.79 | 0.6117 | 0.54 | -0.6363 |
| 9 | 1.77 | 0.4719 | 0.59 | -0.7141 |
| 10 | 2.66 | 1.4113 | 0.12 | -1.1347 |
| 11 | 3.34 | 0.7127 | 1.82 | -0.8093 |
| 12 | 3.40 | 0.6646 | 1.91 | -0.8274 |
| 13 | 4.16 | 0.8812 | 2.13 | -1.1578 |
| 14 | 4.35 | 1.2712 | 1.78 | -1.2988 |
| 15 | 6.14 | 1.2180 | 3.41 | -1.5160 |
| MD | 0.71 | -0.77 | ||
| MAD | 0.71 | 0.77 | ||
| RMSD | 0.79 | 0.85 | ||
| max | 1.41 | -0.28 | ||
| min | 0.25 | -1.52 | ||