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 | 78.47 | 21.0309 | 78.47 | 21.0319 |
| 2 | 41.53 | 6.1916 | 43.25 | 7.9116 |
| 3 | 51.81 | 14.5596 | 52.70 | 15.4486 |
| 4 | 36.00 | 0.7215 | 40.10 | 4.8245 |
| 5 | 22.00 | -0.5651 | 23.80 | 1.2349 |
| 6 | 17.86 | 18.8689 | 17.54 | 18.5539 |
| 7 | 1.65 | 0.5706 | 2.45 | 1.3696 |
| 8 | 4.80 | -4.6971 | 9.34 | -0.1641 |
| 9 | 14.54 | 4.0425 | 15.38 | 4.8765 |
| 10 | 70.53 | 0.9654 | 71.06 | 1.4954 |
| 11 | 129.66 | 35.2986 | 129.96 | 35.6046 |
| MD | 8.82 | 10.20 | ||
| MAD | 9.77 | 10.23 | ||
| RMSD | 14.57 | 14.80 | ||
| max | 35.30 | 35.60 | ||
| min | -4.70 | -0.16 | ||