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.
B97 | B97-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 31.61 | -4.1864 | 33.30 | -2.5014 |
2 | 38.18 | -14.4232 | 40.50 | -12.1033 |
3 | 18.50 | -12.9049 | 24.35 | -7.0510 |
4 | 14.82 | -13.5820 | 22.26 | -6.1389 |
5 | 28.79 | -9.0080 | 32.85 | -4.9487 |
6 | 17.74 | -12.2638 | 24.29 | -5.7051 |
7 | 5.40 | -16.0003 | 14.85 | -6.5498 |
MD | -11.77 | -6.43 | ||
MAD | 11.77 | 6.43 | ||
RMSD | 12.33 | 6.97 |