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 | 38.34 | 2.9984 |
2 | 30.85 | -0.0710 |
3 | 29.28 | 0.9791 |
4 | 39.19 | -0.3667 |
5 | 26.75 | -1.4291 |
6 | 37.38 | 1.7358 |
7 | 22.89 | 0.7536 |
8 | 20.22 | 1.9626 |
9 | 17.35 | 7.5491 |
10 | 28.72 | 5.1713 |
11 | 30.18 | 3.8806 |
12 | 22.57 | 4.4709 |
13 | 16.93 | 4.7289 |
14 | 15.47 | 4.3672 |
15 | 8.83 | 3.5270 |
16 | 7.39 | 3.3864 |
17 | 14.28 | 2.7798 |
18 | 6.80 | 2.7997 |
19 | 0.97 | 2.3655 |
20 | 20.35 | 5.3707 |
21 | 19.04 | 5.5072 |
22 | 25.28 | 5.4678 |
23 | 30.74 | 5.3843 |
24 | 24.83 | 6.7264 |
25 | 24.59 | 6.3932 |
26 | 35.02 | 6.9494 |
MD | 3.59 | |
MAD | 3.74 | |
RMSD | 4.28 |