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 | 0.84 | 0.2462 | 0.62 | 0.0205 |
2 | 0.87 | 0.2555 | 0.62 | 0.0053 |
3 | 1.73 | 0.7665 | 1.04 | 0.0813 |
4 | 3.44 | 0.6299 | 2.82 | 0.0098 |
5 | 0.87 | 0.2751 | 0.60 | 0.0024 |
6 | 0.90 | 0.2950 | 0.62 | 0.0169 |
7 | 1.78 | 0.8450 | 1.00 | 0.0672 |
8 | 1.78 | 0.6025 | 1.21 | 0.0327 |
9 | 1.78 | 0.4797 | 1.29 | -0.0157 |
10 | 2.60 | 1.3545 | 1.38 | 0.1293 |
11 | 3.37 | 0.7377 | 2.64 | 0.0051 |
12 | 3.44 | 0.6964 | 2.75 | 0.0066 |
13 | 4.20 | 0.9190 | 3.29 | 0.0025 |
14 | 4.37 | 1.2846 | 3.08 | -0.0019 |
15 | 6.20 | 1.2764 | 4.93 | 0.0092 |
MD | 0.71 | 0.02 | ||
MAD | 0.71 | 0.03 | ||
RMSD | 0.80 | 0.04 |