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 | 0.88 | -0.6423 | 1.37 | -0.1483 |
| 2 | 3.04 | 1.4272 | 2.96 | 1.3532 |
| 3 | 3.21 | 1.2576 | 3.64 | 1.6876 |
| 4 | 2.32 | 0.5203 | 2.60 | 0.8013 |
| 5 | 1.92 | -0.1798 | 2.16 | 0.0622 |
| 6 | 3.22 | 1.2879 | 3.20 | 1.2659 |
| 7 | 1.65 | -0.5224 | 2.14 | -0.0414 |
| 8 | 1.89 | -0.4667 | 2.24 | -0.1167 |
| 9 | 3.29 | 0.7240 | 3.43 | 0.8680 |
| 10 | 3.92 | 1.2507 | 3.94 | 1.2677 |
| MD | 0.47 | 0.70 | ||
| MAD | 0.83 | 0.76 | ||
| RMSD | 0.93 | 0.97 | ||
| max | 1.43 | 1.69 | ||
| min | -0.64 | -0.15 | ||