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 | -1.72 | -0.7632 |
2 | -2.55 | -0.5182 |
3 | 0.74 | 3.2944 |
4 | -5.07 | -1.1860 |
5 | -11.22 | -4.2128 |
6 | -11.72 | -1.7640 |
7 | -25.11 | -4.9826 |
8 | -32.00 | -6.6349 |
9 | -28.18 | -1.7564 |
10 | -29.25 | -2.3968 |
11 | -13.25 | 13.0768 |
12 | -30.67 | -1.4351 |
13 | -37.41 | -4.6782 |
14 | -44.00 | -10.0873 |
15 | -45.97 | -7.0972 |
16 | -46.24 | 0.8368 |
17 | -52.95 | -4.5302 |
18 | -66.21 | -5.7350 |
19 | -69.82 | -5.0369 |
20 | -66.63 | 2.0949 |
21 | -76.34 | 4.3969 |
22 | -113.07 | -4.0110 |
23 | -134.19 | 0.0993 |
24 | -163.27 | -11.6970 |
25 | -210.94 | 1.7588 |
MD | -2.12 | |
MAD | 4.16 | |
RMSD | 5.36 |