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 | 1.43 | 2.4302 | 1.89 | 2.8912 |
| 2 | -19.01 | -5.7086 | -7.89 | 5.4054 |
| 3 | -2.12 | 12.1772 | -2.24 | 12.0612 |
| 4 | 2.20 | 21.4039 | -19.86 | -0.6551 |
| 5 | -13.23 | 6.2696 | -16.75 | 2.7526 |
| 6 | -10.11 | 16.7911 | -10.54 | 16.3641 |
| 7 | -29.90 | 8.1965 | -32.58 | 5.5225 |
| 8 | -113.34 | -24.9358 | -113.47 | -25.0748 |
| 9 | -87.83 | 13.1656 | -93.16 | 7.8356 |
| MD | 5.53 | 3.01 | ||
| MAD | 12.34 | 8.73 | ||
| RMSD | 14.25 | 11.45 | ||
| max | 21.40 | 16.36 | ||
| min | -24.94 | -25.07 | ||