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 | 1.92 | -1.2502 | 2.91 | -0.2650 |
| 2 | 4.34 | -0.6765 | 5.13 | 0.1136 |
| 3 | 16.85 | -1.9509 | 19.46 | 0.6614 |
| 4 | 13.03 | -3.0916 | 15.87 | -0.2460 |
| 5 | 16.63 | -4.0558 | 20.26 | -0.4296 |
| 6 | 13.30 | -3.6962 | 17.59 | 0.5884 |
| 7 | 12.05 | -4.6916 | 16.74 | 0.0019 |
| 8 | -0.35 | -0.8803 | 0.73 | 0.2031 |
| 9 | -0.90 | -2.4033 | 1.61 | 0.1095 |
| 10 | -0.99 | -2.4354 | 1.52 | 0.0680 |
| 11 | -4.19 | -6.8060 | 2.58 | -0.0438 |
| 12 | -3.30 | -7.5016 | 3.81 | -0.3851 |
| 13 | -0.94 | -10.6792 | 9.36 | -0.3807 |
| 14 | -5.54 | -10.1318 | 4.04 | -0.5525 |
| 15 | -3.50 | -15.1642 | 10.52 | -1.1405 |
| 16 | 0.61 | -0.9033 | 1.79 | 0.2823 |
| 17 | 1.10 | -2.1885 | 3.69 | 0.4001 |
| 18 | -0.07 | -2.3892 | 2.54 | 0.2159 |
| 19 | 1.57 | -2.9834 | 4.54 | -0.0142 |
| 20 | -1.26 | -3.9704 | 2.74 | 0.0289 |
| 21 | 0.08 | -5.5430 | 5.47 | -0.1533 |
| 22 | 1.92 | -5.1745 | 6.65 | -0.4377 |
| MD | -4.48 | -0.06 | ||
| MAD | 4.48 | 0.31 | ||
| RMSD | 5.73 | 0.40 | ||