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 | -1.55 | -3.1695 | -1.51 | -3.1255 |
| 2 | 21.60 | -0.2827 | 21.35 | -0.5337 |
| 3 | 5.51 | -1.6894 | 5.49 | -1.7054 |
| 4 | 1.12 | 0.1346 | 0.74 | -0.2484 |
| 5 | 0.23 | -0.6986 | 0.92 | -0.0096 |
| 6 | 3.68 | 1.0607 | 3.22 | 0.6037 |
| 7 | 11.49 | 0.3353 | 11.29 | 0.1443 |
| 8 | 17.95 | -4.9474 | 17.93 | -4.9674 |
| 9 | 8.96 | 2.0185 | 8.64 | 1.6955 |
| 10 | 0.79 | -2.7856 | 3.05 | -0.5316 |
| 11 | -7.15 | -9.0631 | 1.15 | -0.7631 |
| 12 | 51.66 | 4.7070 | 50.88 | 3.9290 |
| 13 | 39.99 | 3.9535 | 38.69 | 2.6535 |
| 14 | 24.91 | 0.7073 | 24.85 | 0.6463 |
| 15 | 7.91 | 0.6482 | 7.92 | 0.6552 |
| 16 | 8.49 | -2.3199 | 8.51 | -2.3039 |
| 17 | 27.09 | 0.1080 | 27.69 | 0.7110 |
| 18 | 9.41 | -1.7518 | 9.12 | -2.0378 |
| 19 | 4.14 | -0.4609 | 4.12 | -0.4779 |
| 20 | 18.64 | -1.5863 | 18.57 | -1.6583 |
| 21 | 1.15 | 0.2115 | 0.97 | 0.0305 |
| 22 | 5.15 | 1.9185 | 5.40 | 2.1715 |
| 23 | 4.99 | -0.2726 | 5.32 | 0.0644 |
| 24 | 11.55 | -0.9696 | 11.65 | -0.8686 |
| 25 | 24.94 | -1.5501 | 25.06 | -1.4301 |
| 26 | 16.93 | -1.2339 | 16.78 | -1.3779 |
| 27 | 61.82 | -2.3503 | 62.79 | -1.3753 |
| 28 | 32.26 | 1.0400 | 32.16 | 0.9360 |
| 29 | 9.28 | -2.6221 | 9.12 | -2.7841 |
| 30 | 9.86 | 0.3566 | 9.47 | -0.0344 |
| 31 | 12.22 | -1.8291 | 13.28 | -0.7681 |
| 32 | 2.70 | -4.3962 | 2.94 | -4.1612 |
| 33 | 11.01 | 5.3852 | 9.79 | 4.1742 |
| 34 | 8.72 | 1.4612 | 8.96 | 1.6952 |
| MD | -0.59 | -0.33 | ||
| MAD | 2.00 | 1.51 | ||
| RMSD | 2.76 | 2.00 | ||
| max | 5.39 | 4.17 | ||
| min | -9.06 | -4.97 | ||