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 | 0.90 | 0.0693 | 0.74 | -0.0907 |
| 2 | 2.79 | 0.1885 | 3.75 | 1.1465 |
| 3 | 3.65 | 0.2835 | 4.44 | 1.0695 |
| 4 | 4.65 | -0.2249 | 5.82 | 0.9491 |
| 5 | 4.85 | -0.3274 | 6.15 | 0.9706 |
| 6 | 5.15 | 0.6813 | 5.65 | 1.1843 |
| 7 | 5.15 | 0.4711 | 5.70 | 1.0201 |
| 8 | 5.92 | -0.7651 | 7.41 | 0.7229 |
| 9 | 6.42 | -0.3350 | 7.87 | 1.1200 |
| 10 | 6.10 | 0.0241 | 7.08 | 1.0011 |
| 11 | 6.27 | 0.2227 | 7.25 | 1.2007 |
| 12 | 6.66 | 0.4874 | 7.08 | 0.9084 |
| 13 | 6.30 | -0.4494 | 7.63 | 0.8776 |
| 14 | 6.39 | -0.3176 | 7.38 | 0.6674 |
| 15 | 0.32 | 0.0499 | 0.13 | -0.1441 |
| 16 | 5.65 | -0.2700 | 2.38 | -3.5400 |
| 17 | 4.35 | -0.9420 | 1.18 | -4.1080 |
| MD | -0.07 | 0.29 | ||
| MAD | 0.36 | 1.22 | ||
| RMSD | 0.43 | 1.58 | ||
| max | 0.68 | 1.20 | ||
| min | -0.94 | -4.11 | ||