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 | 1.92 | -1.2502 | 3.05 | -0.1242 |
| 2 | 4.34 | -0.6765 | 5.04 | 0.0235 |
| 3 | 16.85 | -1.7609 | 18.97 | 0.3561 |
| 4 | 13.03 | -2.9316 | 15.37 | -0.5896 |
| 5 | 16.63 | -4.0158 | 19.62 | -1.0308 |
| 6 | 13.30 | -3.4062 | 16.97 | 0.2598 |
| 7 | 12.05 | -4.3216 | 15.99 | -0.3836 |
| 8 | -0.35 | -0.8803 | 0.48 | -0.0533 |
| 9 | -0.90 | -2.4133 | 1.22 | -0.2863 |
| 10 | -0.99 | -2.4854 | 1.17 | -0.3314 |
| 11 | -4.19 | -6.9160 | 1.46 | -1.2660 |
| 12 | -3.30 | -7.7216 | 2.76 | -1.6576 |
| 13 | -0.94 | -11.0592 | 7.76 | -2.3612 |
| 14 | -5.54 | -10.7618 | 2.86 | -2.3618 |
| 15 | -3.50 | -15.7342 | 9.27 | -2.9552 |
| 16 | 0.61 | -0.9233 | 1.57 | 0.0397 |
| 17 | 1.10 | -2.1785 | 3.29 | 0.0135 |
| 18 | -0.07 | -2.4192 | 2.15 | -0.2012 |
| 19 | 1.57 | -2.8934 | 4.41 | -0.0474 |
| 20 | -1.26 | -4.0004 | 2.26 | -0.4754 |
| 21 | 0.08 | -5.6530 | 4.96 | -0.7660 |
| 22 | 1.92 | -5.1345 | 5.87 | -1.1785 |
| MD | -4.52 | -0.70 | ||
| MAD | 4.52 | 0.76 | ||
| RMSD | 5.88 | 1.14 | ||
| max | -0.68 | 0.36 | ||
| min | -15.73 | -2.96 | ||