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 | 35.78 | 6.5780 | 35.78 | 6.5780 |
| 2 | 35.56 | 1.8609 | 35.56 | 1.8609 |
| 3 | 80.54 | 2.1363 | 80.54 | 2.1363 |
| 4 | 34.76 | 2.6606 | 34.76 | 2.6606 |
| 5 | 17.30 | -0.0042 | 17.30 | -0.0042 |
| 6 | 48.09 | 0.0918 | 48.09 | 0.0918 |
| 7 | 83.96 | 0.4577 | 83.96 | 0.4577 |
| 8 | 43.73 | 15.8251 | 43.73 | 15.8251 |
| 9 | 11.76 | -1.6434 | 11.65 | -1.7534 |
| 10 | -2.03 | -3.2271 | -2.14 | -3.3411 |
| 11 | 7.94 | -0.3595 | 7.94 | -0.3595 |
| 12 | 14.41 | -2.3940 | 14.40 | -2.3960 |
| 13 | 40.23 | -1.4653 | 40.23 | -1.4653 |
| 14 | 31.28 | 1.9770 | 31.28 | 1.9770 |
| 15 | 27.86 | 2.7603 | 27.86 | 2.7563 |
| 16 | 28.68 | -2.7239 | 28.85 | -2.5489 |
| 17 | 22.36 | -1.1372 | 22.36 | -1.1362 |
| 18 | 26.57 | -2.2346 | 26.58 | -2.2246 |
| 19 | 51.62 | -2.5803 | 51.62 | -2.5803 |
| 20 | 5.43 | -4.0666 | 5.43 | -4.0666 |
| 21 | 5.09 | 5.2927 | 5.09 | 5.2927 |
| 22 | 82.64 | -6.8577 | 82.64 | -6.8577 |
| 23 | 28.40 | 3.5009 | 28.40 | 3.5009 |
| 24 | 33.16 | -4.8395 | 33.16 | -4.8385 |
| 25 | 64.06 | 9.3621 | 64.11 | 9.4071 |
| MD | 0.76 | 0.76 | ||
| MAD | 3.44 | 3.44 | ||
| RMSD | 4.80 | 4.81 | ||
| max | 15.83 | 15.83 | ||
| min | -6.86 | -6.86 | ||