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 | 39.11 | 3.3093 | 39.64 | 3.8386 |
2 | 43.78 | -8.8152 | 44.59 | -8.0139 |
3 | 25.98 | -5.4176 | 27.92 | -3.4781 |
4 | 23.16 | -5.2411 | 25.80 | -2.5968 |
5 | 36.55 | -1.2455 | 38.47 | 0.6747 |
6 | 28.05 | -1.9493 | 30.93 | 0.9258 |
7 | 18.83 | -2.5750 | 22.75 | 1.3483 |
MD | -3.13 | -1.04 | ||
MAD | 4.08 | 2.98 | ||
RMSD | 4.74 | 3.80 |