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 | 65.60 | 8.1645 | 65.60 | 8.1645 |
2 | 39.10 | 3.7614 | 39.11 | 3.7737 |
3 | 44.31 | 7.0610 | 44.31 | 7.0642 |
4 | 37.80 | 2.5238 | 37.89 | 2.6131 |
5 | 25.93 | 3.3568 | 25.96 | 3.3912 |
6 | 0.35 | 1.3647 | 0.36 | 1.3667 |
7 | 0.83 | -0.2526 | 0.90 | -0.1835 |
8 | 8.48 | -1.0175 | 8.48 | -1.0214 |
9 | 10.41 | -0.0931 | 10.44 | -0.0635 |
10 | 83.23 | 13.6659 | 83.23 | 13.6681 |
11 | 91.70 | -2.6569 | 91.71 | -2.6544 |
MD | 3.26 | 3.28 | ||
MAD | 3.99 | 4.00 | ||
RMSD | 5.60 | 5.61 |