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 | -0.79 | -2.0752 | 1.00 | -0.2911 |
| 2 | 1.02 | -1.3979 | 2.29 | -0.1305 |
| 3 | -0.59 | -1.9932 | 1.02 | -0.3813 |
| 4 | -0.56 | -1.4136 | 0.61 | -0.2388 |
| 5 | -0.66 | -1.8192 | 0.74 | -0.4230 |
| 6 | -0.78 | -2.2016 | 0.57 | -0.8452 |
| 7 | -0.06 | -0.7472 | 0.68 | -0.0112 |
| 8 | -1.03 | -2.3472 | 0.99 | -0.3284 |
| 9 | -0.49 | -1.1701 | 0.75 | 0.0739 |
| 10 | -0.24 | -0.6770 | 0.34 | -0.0953 |
| 11 | -0.68 | -1.4780 | 0.92 | 0.1208 |
| 12 | -0.79 | -1.8333 | 1.22 | 0.1762 |
| 13 | -1.15 | -2.4353 | 1.22 | -0.0744 |
| 14 | -0.54 | -1.2399 | 0.88 | 0.1766 |
| 15 | -0.98 | -2.2825 | 0.61 | -0.6908 |
| 16 | 0.98 | -0.7247 | 1.65 | -0.0497 |
| 17 | 0.23 | -0.9110 | 1.22 | 0.0845 |
| 18 | 1.53 | -0.6714 | 2.57 | 0.3676 |
| 19 | 1.22 | -0.8473 | 2.46 | 0.3878 |
| 20 | 0.57 | -1.0673 | 1.99 | 0.3457 |
| 21 | 1.39 | -1.4069 | 2.71 | -0.0881 |
| 22 | -0.77 | -1.3531 | 0.56 | -0.0238 |
| 23 | -0.16 | -0.8440 | 0.52 | -0.1602 |
| 24 | -0.62 | -1.1151 | 0.29 | -0.2150 |
| 25 | -0.43 | -1.6653 | 0.87 | -0.3683 |
| 26 | -0.52 | -1.7609 | 0.89 | -0.3548 |
| 27 | -0.39 | -1.2302 | 1.11 | 0.2710 |
| 28 | 2.00 | -1.2944 | 3.39 | 0.1019 |
| MD | -1.43 | -0.10 | ||
| MAD | 1.43 | 0.25 | ||
| RMSD | 1.52 | 0.31 | ||