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 | 0.95 | 0.1187 | 0.81 | -0.0233 |
| 2 | 2.43 | -0.1703 | 3.31 | 0.7107 |
| 3 | 3.35 | -0.0177 | 4.07 | 0.7023 |
| 4 | 4.19 | -0.6835 | 5.05 | 0.1825 |
| 5 | 4.38 | -0.7957 | 5.44 | 0.2613 |
| 6 | 4.75 | 0.2783 | 5.11 | 0.6433 |
| 7 | 4.76 | 0.0829 | 5.14 | 0.4579 |
| 8 | 5.20 | -1.4855 | 6.37 | -0.3245 |
| 9 | 5.77 | -0.9817 | 6.90 | 0.1513 |
| 10 | 5.65 | -0.4319 | 6.40 | 0.3221 |
| 11 | 5.80 | -0.2476 | 6.59 | 0.5354 |
| 12 | 6.43 | 0.2619 | 6.59 | 0.4189 |
| 13 | 5.71 | -1.0435 | 6.78 | 0.0275 |
| 14 | 5.91 | -0.7974 | 6.55 | -0.1584 |
| 15 | 0.51 | 0.2428 | 0.38 | 0.1058 |
| 16 | 7.15 | 1.2312 | 4.55 | -1.3678 |
| 17 | 5.81 | 0.5196 | 3.02 | -2.2694 |
| MD | -0.23 | 0.02 | ||
| MAD | 0.55 | 0.51 | ||
| RMSD | 0.70 | 0.75 | ||
| max | 1.23 | 0.71 | ||
| min | -1.49 | -2.27 | ||