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 | 7.46 | 16.4576 | -2.66 | 6.3379 |
2 | -69.62 | -11.1246 | -63.20 | -4.6957 |
3 | 6.64 | 8.5357 | 3.82 | 5.7217 |
4 | 23.56 | 15.3604 | 18.04 | 9.8372 |
5 | -6.38 | -3.2789 | -3.93 | -0.8287 |
6 | -12.85 | -13.2517 | -3.07 | -3.4653 |
MD | 2.12 | 2.15 | ||
MAD | 11.33 | 5.15 | ||
RMSD | 12.18 | 5.84 |