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 | 38.81 | 3.0052 | 40.11 | 4.3072 |
| 2 | 45.29 | -7.3116 | 47.84 | -4.7636 |
| 3 | 27.59 | -3.8066 | 31.99 | 0.5864 |
| 4 | 24.17 | -4.2293 | 30.70 | 2.2957 |
| 5 | 36.68 | -1.1186 | 40.15 | 2.3454 |
| 6 | 27.11 | -2.8878 | 32.80 | 2.8022 |
| 7 | 16.56 | -4.8425 | 24.97 | 3.5675 |
| MD | -3.03 | 1.59 | ||
| MAD | 3.89 | 2.95 | ||
| RMSD | 4.27 | 3.23 | ||
| max | 3.01 | 4.31 | ||
| min | -7.31 | -4.76 | ||