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.
| oTPSS | oTPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -30.50 | 1.3370 | -31.75 | 0.0850 |
| 2 | -1.25 | -1.1925 | -0.17 | -0.1055 |
| 3 | 35.64 | -1.6281 | 36.19 | -1.0841 |
| 4 | -13.48 | 5.4629 | -16.71 | 2.2289 |
| 5 | -41.91 | 6.3594 | -43.25 | 5.0154 |
| 6 | -30.07 | 14.9864 | -38.30 | 6.7604 |
| MD | 4.22 | 2.15 | ||
| MAD | 5.16 | 2.55 | ||
| RMSD | 7.08 | 3.58 | ||
| max | 14.99 | 6.76 | ||
| min | -1.63 | -1.08 | ||