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 | 0.98 | -0.5406 | 1.40 | -0.1193 |
2 | 2.82 | 1.2124 | 2.75 | 1.1397 |
3 | 3.02 | 1.0733 | 3.27 | 1.3180 |
4 | 2.21 | 0.4169 | 2.54 | 0.7419 |
5 | 1.97 | -0.1295 | 2.20 | 0.1030 |
6 | 3.00 | 1.0715 | 2.99 | 1.0604 |
7 | 1.67 | -0.5030 | 2.02 | -0.1566 |
8 | 1.92 | -0.4352 | 2.17 | -0.1846 |
9 | 3.25 | 0.6869 | 3.40 | 0.8402 |
10 | 3.73 | 1.0519 | 3.81 | 1.1372 |
MD | 0.39 | 0.59 | ||
MAD | 0.71 | 0.68 | ||
RMSD | 0.79 | 0.82 |