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.
ωB97X-D | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -31.68 | 0.1553 |
2 | 0.89 | 0.9500 |
3 | 40.94 | 3.6701 |
4 | -18.12 | 0.8163 |
5 | -43.23 | 5.0395 |
6 | -42.86 | 2.1956 |
7 | -25.40 | -0.9974 |
8 | 39.26 | -1.1380 |
9 | -15.41 | -0.8145 |
10 | 18.87 | 0.0739 |
11 | -29.13 | 1.6690 |
12 | 15.61 | -1.9912 |
MD | 0.80 | |
MAD | 1.63 | |
RMSD | 2.14 |