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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.21 | -0.2885 | -0.13 | -0.2061 |
2 | -0.40 | -0.6767 | -0.02 | -0.2972 |
3 | -0.44 | -0.8385 | 0.23 | -0.1665 |
4 | -0.51 | -1.0725 | 0.53 | -0.0251 |
5 | -0.52 | -1.1707 | 0.75 | 0.0983 |
6 | -0.50 | -1.2906 | 1.07 | 0.2762 |
MD | -0.89 | -0.05 | ||
MAD | 0.89 | 0.18 | ||
RMSD | 0.95 | 0.20 |