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 | 37.84 | 2.0392 | 39.04 | 3.2362 |
| 2 | 42.83 | -9.7673 | 45.02 | -7.5843 |
| 3 | 24.11 | -7.2912 | 27.46 | -3.9362 |
| 4 | 20.32 | -8.0775 | 25.47 | -2.9335 |
| 5 | 35.15 | -2.6470 | 38.50 | 0.6980 |
| 6 | 25.46 | -4.5395 | 31.01 | 1.0075 |
| 7 | 14.73 | -6.6680 | 22.92 | 1.5250 |
| MD | -5.28 | -1.14 | ||
| MAD | 5.86 | 2.99 | ||
| RMSD | 6.44 | 3.70 | ||
| max | 2.04 | 3.24 | ||
| min | -9.77 | -7.58 | ||