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.
M052X | M052X-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.11 | 0.0298 | 0.13 | 0.0478 |
2 | 0.17 | -0.1081 | 0.19 | -0.0946 |
3 | 0.20 | -0.2047 | 0.21 | -0.1927 |
4 | 0.25 | -0.3084 | 0.26 | -0.2973 |
5 | 0.26 | -0.3898 | 0.27 | -0.3783 |
6 | 0.27 | -0.5151 | 0.29 | -0.5033 |
MD | -0.25 | -0.24 | ||
MAD | 0.26 | 0.25 | ||
RMSD | 0.31 | 0.30 |