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 | 16.83 | -23.7630 | 26.81 | -13.7825 |
| 2 | 4.43 | -7.2500 | 4.05 | -7.6263 |
| 3 | 23.09 | -11.8458 | 24.92 | -10.0226 |
| 4 | 25.47 | -0.4221 | 25.60 | -0.2926 |
| 5 | 6.07 | -12.7231 | 11.25 | -7.5376 |
| 6 | 52.06 | 33.7564 | 41.33 | 23.0328 |
| 7 | 15.24 | -7.0702 | 17.56 | -4.7530 |
| 8 | 4.73 | -3.1842 | 5.62 | -2.2927 |
| 9 | 32.72 | -5.4083 | 33.83 | -4.2955 |
| 10 | 0.04 | -0.9215 | -0.05 | -1.0149 |
| 11 | 32.21 | -2.8705 | 32.60 | -2.4793 |
| 12 | 5.04 | -0.1640 | 5.82 | 0.6179 |
| 13 | -5.16 | -9.0257 | -3.62 | -7.4920 |
| 14 | 23.45 | 0.8586 | 22.36 | -0.2261 |
| 15 | 2.05 | -9.0156 | 3.41 | -7.6587 |
| 16 | 10.89 | -15.1876 | 13.93 | -12.1529 |
| 17 | 17.40 | 0.3818 | 16.58 | -0.4372 |
| 18 | 4.97 | 0.4450 | 3.66 | -0.8562 |
| 19 | -2.32 | -15.6961 | 0.16 | -13.2172 |
| 20 | -18.92 | -19.4032 | -12.48 | -12.9614 |
| 21 | 11.82 | -15.7866 | 13.75 | -13.8551 |
| 22 | 10.97 | -5.0761 | 12.83 | -3.2247 |
| MD | -5.88 | -4.66 | ||
| MAD | 9.10 | 6.81 | ||
| RMSD | 12.52 | 9.04 | ||