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.
M06 | M06-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 35.72 | -0.0764 | 35.82 | 0.0155 |
2 | 48.43 | -4.1720 | 48.58 | -4.0191 |
3 | 27.99 | -3.4060 | 28.33 | -3.0690 |
4 | 25.66 | -2.7397 | 26.11 | -2.2883 |
5 | 34.64 | -3.1620 | 35.39 | -2.4090 |
6 | 28.59 | -1.4113 | 29.62 | -0.3753 |
7 | 21.73 | 0.3297 | 23.09 | 1.6894 |
MD | -2.09 | -1.49 | ||
MAD | 2.19 | 1.98 | ||
RMSD | 2.64 | 2.38 |