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.
M062x | M062x-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -1.68 | -0.6848 | -1.69 | -0.6892 |
2 | -31.36 | -18.0583 | -31.73 | -18.4322 |
3 | -13.53 | 0.7698 | -13.53 | 0.7711 |
4 | -16.59 | 2.6130 | -17.40 | 1.8037 |
5 | -22.20 | -2.6968 | -22.06 | -2.5551 |
6 | -10.46 | 16.4447 | -10.46 | 16.4431 |
7 | -37.10 | 1.0035 | -37.13 | 0.9749 |
8 | -96.70 | -8.3043 | -96.70 | -8.3043 |
9 | -99.92 | 1.0793 | -99.96 | 1.0391 |
MD | -0.87 | -0.99 | ||
MAD | 5.74 | 5.67 | ||
RMSD | 8.71 | 8.77 |