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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.21 | -1.4951 | 1.19 | -0.1011 |
| 2 | 1.73 | -0.6929 | 2.69 | 0.2680 |
| 3 | 0.04 | -1.3576 | 1.26 | -0.1411 |
| 4 | -0.08 | -0.9344 | 0.83 | -0.0210 |
| 5 | -0.05 | -1.2143 | 1.05 | -0.1136 |
| 6 | 0.08 | -1.3370 | 1.17 | -0.2514 |
| 7 | 0.30 | -0.3876 | 0.86 | 0.1714 |
| 8 | -0.47 | -1.7939 | 1.07 | -0.2472 |
| 9 | -0.17 | -0.8480 | 0.79 | 0.1075 |
| 10 | -0.08 | -0.5156 | 0.38 | -0.0571 |
| 11 | -0.32 | -1.1197 | 0.88 | 0.0847 |
| 12 | -0.35 | -1.3880 | 1.17 | 0.1311 |
| 13 | -0.48 | -1.7703 | 1.32 | 0.0340 |
| 14 | -0.19 | -0.8877 | 0.89 | 0.1903 |
| 15 | -0.33 | -1.6328 | 0.89 | -0.4106 |
| 16 | 1.23 | -0.4657 | 1.74 | 0.0402 |
| 17 | 0.41 | -0.7313 | 1.16 | 0.0208 |
| 18 | 1.63 | -0.5712 | 2.42 | 0.2186 |
| 19 | 1.45 | -0.6168 | 2.40 | 0.3265 |
| 20 | 0.90 | -0.7367 | 1.99 | 0.3482 |
| 21 | 2.22 | -0.5784 | 3.19 | 0.3935 |
| 22 | -0.42 | -1.0010 | 0.59 | 0.0074 |
| 23 | 0.18 | -0.4971 | 0.71 | 0.0298 |
| 24 | -0.32 | -0.8171 | 0.38 | -0.1192 |
| 25 | 0.13 | -1.1091 | 1.12 | -0.1232 |
| 26 | 0.06 | -1.1762 | 1.16 | -0.0793 |
| 27 | -0.06 | -0.8988 | 1.07 | 0.2320 |
| 28 | 2.89 | -0.4016 | 3.91 | 0.6196 |
| MD | -0.96 | 0.06 | ||
| MAD | 0.96 | 0.17 | ||
| RMSD | 1.05 | 0.23 | ||