All results were obtained with the aug-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 | 35.78 | 6.5780 | 35.78 | 6.5780 |
| 2 | 35.56 | 1.8609 | 35.56 | 1.8609 |
| 3 | 80.54 | 2.1363 | 80.54 | 2.1363 |
| 4 | 34.76 | 2.6606 | 34.76 | 2.6606 |
| 5 | 17.30 | -0.0042 | 17.30 | -0.0042 |
| 6 | 48.09 | 0.0918 | 48.09 | 0.0918 |
| 7 | 83.96 | 0.4577 | 83.96 | 0.4577 |
| 8 | 33.30 | 5.3950 | 33.30 | 5.3951 |
| 9 | 11.76 | -1.6434 | 11.73 | -1.6687 |
| 10 | -2.03 | -3.2271 | -2.05 | -3.2537 |
| 11 | 7.94 | -0.3595 | 7.94 | -0.3595 |
| 12 | 14.41 | -2.3940 | 14.41 | -2.3947 |
| 13 | 40.23 | -1.4653 | 40.23 | -1.4653 |
| 14 | 31.28 | 1.9770 | 31.28 | 1.9772 |
| 15 | 27.86 | 2.7603 | 27.87 | 2.7711 |
| 16 | 28.68 | -2.7239 | 28.61 | -2.7936 |
| 17 | 22.36 | -1.1372 | 22.36 | -1.1371 |
| 18 | 26.57 | -2.2346 | 26.57 | -2.2311 |
| 19 | 51.62 | -2.5803 | 51.62 | -2.5803 |
| 20 | 5.43 | -4.0666 | 5.43 | -4.0657 |
| 21 | 5.09 | 5.2927 | 5.09 | 5.2934 |
| 22 | 82.64 | -6.8577 | 82.64 | -6.8577 |
| 23 | 28.40 | 3.5009 | 28.40 | 3.5018 |
| 24 | 33.16 | -4.8395 | 33.16 | -4.8354 |
| 25 | 64.06 | 9.3621 | 64.21 | 9.5121 |
| MD | 0.34 | 0.34 | ||
| MAD | 3.02 | 3.04 | ||
| RMSD | 3.77 | 3.79 | ||