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 | 33.55 | -1.7875 | 33.68 | -1.6605 |
| 2 | 28.72 | -2.1990 | 28.17 | -2.7500 |
| 3 | 25.10 | -3.2027 | 25.77 | -2.5327 |
| 4 | 34.10 | -5.4604 | 33.61 | -5.9454 |
| 5 | 23.24 | -4.9433 | 23.23 | -4.9483 |
| 6 | 32.15 | -3.4911 | 30.05 | -5.5931 |
| 7 | 23.31 | 1.1734 | 17.68 | -4.4626 |
| 8 | 21.03 | 2.7729 | 15.01 | -3.2491 |
| 9 | 20.73 | 10.9345 | 11.38 | 1.5775 |
| 10 | 23.51 | -0.0423 | 23.28 | -0.2653 |
| 11 | 28.12 | 1.8172 | 26.42 | 0.1182 |
| 12 | 21.24 | 3.1450 | 19.03 | 0.9340 |
| 13 | 17.12 | 4.9229 | 14.17 | 1.9689 |
| 14 | 12.71 | 1.6092 | 10.34 | -0.7638 |
| 15 | 9.07 | 3.7725 | 6.28 | 0.9805 |
| 16 | 7.94 | 3.9408 | 4.63 | 0.6258 |
| 17 | 14.94 | 3.4410 | 11.75 | 0.2540 |
| 18 | 8.89 | 4.8921 | 4.91 | 0.9051 |
| 19 | 4.13 | 5.5271 | -0.10 | 1.2991 |
| 20 | 21.10 | 6.1130 | 15.10 | 0.1170 |
| 21 | 19.00 | 5.4696 | 13.11 | -0.4164 |
| 22 | 27.16 | 7.3521 | 22.40 | 2.5871 |
| 23 | 33.41 | 8.0542 | 27.99 | 2.6352 |
| 24 | 25.93 | 7.8289 | 20.44 | 2.3419 |
| 25 | 25.59 | 7.3998 | 19.61 | 1.4198 |
| 26 | 36.70 | 8.6306 | 31.60 | 3.5216 |
| MD | 2.99 | -0.43 | ||
| MAD | 4.61 | 2.07 | ||
| RMSD | 5.28 | 2.66 | ||
| max | 10.93 | 3.52 | ||
| min | -5.46 | -5.95 | ||