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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.55 | -3.1695 | -1.52 | -3.1427 |
| 2 | 21.60 | -0.2827 | 21.48 | -0.4003 |
| 3 | 5.51 | -1.6894 | 5.55 | -1.6462 |
| 4 | 1.12 | 0.1346 | 0.94 | -0.0532 |
| 5 | 0.23 | -0.6986 | 0.76 | -0.1685 |
| 6 | 3.68 | 1.0607 | 3.25 | 0.6286 |
| 7 | 11.49 | 0.3353 | 11.23 | 0.0767 |
| 8 | 17.95 | -4.9474 | 18.38 | -4.5205 |
| 9 | 8.96 | 2.0185 | 8.57 | 1.6259 |
| 10 | 0.79 | -2.7856 | 2.52 | -1.0554 |
| 11 | -7.15 | -9.0631 | -1.38 | -3.2919 |
| 12 | 51.66 | 4.7070 | 50.66 | 3.7126 |
| 13 | 39.99 | 3.9535 | 39.03 | 2.9919 |
| 14 | 24.91 | 0.7073 | 24.80 | 0.5980 |
| 15 | 7.91 | 0.6482 | 8.17 | 0.9068 |
| 16 | 8.49 | -2.3199 | 8.49 | -2.3199 |
| 17 | 27.09 | 0.1080 | 27.89 | 0.9099 |
| 18 | 9.41 | -1.7518 | 9.12 | -2.0400 |
| 19 | 4.14 | -0.4609 | 4.16 | -0.4362 |
| 20 | 18.64 | -1.5863 | 18.54 | -1.6857 |
| 21 | 1.15 | 0.2115 | 0.97 | 0.0344 |
| 22 | 5.15 | 1.9185 | 5.27 | 2.0439 |
| 23 | 4.99 | -0.2726 | 5.21 | -0.0517 |
| 24 | 11.55 | -0.9696 | 11.73 | -0.7883 |
| 25 | 24.94 | -1.5501 | 25.08 | -1.4118 |
| 26 | 16.93 | -1.2339 | 16.81 | -1.3488 |
| 27 | 61.82 | -2.3503 | 62.59 | -1.5820 |
| 28 | 32.26 | 1.0400 | 32.33 | 1.1084 |
| 29 | 9.28 | -2.6221 | 9.36 | -2.5387 |
| 30 | 9.86 | 0.3566 | 9.66 | 0.1641 |
| 31 | 12.22 | -1.8291 | 12.97 | -1.0761 |
| 32 | 2.70 | -4.3962 | 2.52 | -4.5830 |
| 33 | 11.01 | 5.3852 | 9.50 | 3.8809 |
| 34 | 8.72 | 1.4612 | 8.73 | 1.4728 |
| MD | -0.59 | -0.41 | ||
| MAD | 2.00 | 1.60 | ||
| RMSD | 2.76 | 2.06 | ||