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.
M06L | M06L-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 71.62 | 14.1768 | 71.62 | 14.1768 |
2 | 41.20 | 5.8602 | 41.22 | 5.8771 |
3 | 51.19 | 13.9437 | 51.20 | 13.9482 |
4 | 39.42 | 4.1358 | 39.52 | 4.2431 |
5 | 26.23 | 3.6606 | 26.27 | 3.7038 |
6 | 14.22 | 15.2295 | 14.22 | 15.2322 |
7 | 1.18 | 0.0963 | 1.26 | 0.1781 |
8 | 5.83 | -3.6679 | 5.83 | -3.6733 |
9 | 13.49 | 2.9871 | 13.52 | 3.0201 |
10 | 82.96 | 13.4015 | 82.96 | 13.4045 |
11 | 128.06 | 33.6992 | 128.06 | 33.7026 |
MD | 9.41 | 9.44 | ||
MAD | 10.08 | 10.11 | ||
RMSD | 13.58 | 13.59 |