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 | -4.82 | -3.8619 | -3.11 | -2.1469 |
| 2 | 3.89 | 5.9178 | 3.62 | 5.6498 |
| 3 | -0.65 | 1.8964 | 0.10 | 2.6454 |
| 4 | -4.41 | -0.5280 | -3.82 | 0.0650 |
| 5 | -17.49 | -10.4822 | -17.51 | -10.5022 |
| 6 | -9.06 | 0.8990 | -9.19 | 0.7720 |
| 7 | -20.01 | 0.1196 | -21.50 | -1.3674 |
| 8 | -27.41 | -2.0379 | -27.96 | -2.5909 |
| 9 | -27.75 | -1.3314 | -27.75 | -1.3284 |
| 10 | -28.46 | -1.6057 | -28.66 | -1.8147 |
| 11 | -12.20 | 14.1323 | -11.68 | 14.6543 |
| 12 | -26.78 | 2.4480 | -27.35 | 1.8790 |
| 13 | -29.91 | 2.8220 | -31.82 | 0.9110 |
| 14 | -38.27 | -4.3635 | -39.24 | -5.3315 |
| 15 | -41.39 | -2.5178 | -41.51 | -2.6448 |
| 16 | -48.35 | -1.2730 | -48.47 | -1.3930 |
| 17 | -47.51 | 0.9115 | -48.00 | 0.4235 |
| 18 | -58.58 | 1.8857 | -58.66 | 1.8087 |
| 19 | -66.13 | -1.3540 | -66.45 | -1.6670 |
| 20 | -63.33 | 5.3889 | -63.30 | 5.4199 |
| 21 | -66.96 | 13.7780 | -66.95 | 13.7950 |
| 22 | -111.05 | -1.9930 | -112.32 | -3.2620 |
| 23 | -133.17 | 1.1187 | -133.17 | 1.1187 |
| 24 | -146.90 | 4.6707 | -149.59 | 1.9797 |
| 25 | -212.09 | 0.6089 | -211.24 | 1.4589 |
| MD | 1.01 | 0.74 | ||
| MAD | 3.52 | 3.47 | ||
| RMSD | 5.16 | 5.17 | ||
| max | 14.13 | 14.65 | ||
| min | -10.48 | -10.50 | ||