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 | -5.41 | -5.5470 | -1.96 | -2.1020 |
| 2 | -2.62 | -3.5202 | -1.62 | -2.5242 |
| 3 | -4.55 | -5.7004 | 1.38 | 0.2316 |
| 4 | -3.81 | -4.6005 | -1.30 | -2.0915 |
| 5 | -4.00 | -5.3110 | 1.45 | 0.1410 |
| 6 | -1.29 | -3.1633 | -0.60 | -2.4653 |
| 7 | 0.63 | -1.7356 | 1.56 | -0.8096 |
| 8 | -3.60 | -5.6741 | 1.81 | -0.2551 |
| 9 | -1.73 | -4.2442 | 1.67 | -0.8442 |
| 10 | -2.53 | -4.5711 | -0.01 | -2.0531 |
| MD | -4.41 | -1.28 | ||
| MAD | 4.41 | 1.35 | ||
| RMSD | 4.57 | 1.64 | ||
| max | -1.74 | 0.23 | ||
| min | -5.70 | -2.52 | ||