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 | -4.89 | -5.0256 | -1.32 | -1.4598 |
2 | -2.34 | -3.2392 | -0.67 | -1.5728 |
3 | -4.37 | -5.5169 | 1.13 | -0.0200 |
4 | -3.34 | -4.1271 | -0.45 | -1.2373 |
5 | -3.85 | -5.1592 | 0.86 | -0.4473 |
6 | -1.07 | -2.9403 | 0.48 | -1.3929 |
7 | 0.80 | -1.5737 | 1.61 | -0.7606 |
8 | -3.38 | -5.4495 | 1.67 | -0.4001 |
9 | -1.55 | -4.0625 | 1.62 | -0.8884 |
10 | -2.03 | -4.0691 | 0.71 | -1.3313 |
MD | -4.12 | -0.95 | ||
MAD | 4.12 | 0.95 | ||
RMSD | 4.29 | 1.08 |