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.
revSSB | revSSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.17 | 0.0879 | 0.26 | 0.1752 |
2 | 0.20 | -0.0817 | 0.39 | 0.1147 |
3 | 0.18 | -0.2240 | 0.46 | 0.0576 |
4 | 0.19 | -0.3658 | 0.59 | 0.0261 |
5 | 0.21 | -0.4379 | 0.67 | 0.0239 |
6 | 0.21 | -0.5815 | 0.76 | -0.0281 |
MD | -0.27 | 0.06 | ||
MAD | 0.30 | 0.07 | ||
RMSD | 0.35 | 0.09 |