Density functional: ωB97X-V
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | ωB97X-V | ||
---|---|---|---|---|---|---|
1 | R20 | P20 | -1 | 1 | -3.3 | 1.80 |
2 | R21 | P20 | -1 | 1 | 4.4 | -0.29 |
3 | R22 | P22 | -1 | 1 | -5.9 | -0.55 |
4 | R25 | P25 | -1 | 1 | -4.8 | 1.70 |
5 | R26 | P26 | -1 | 1 | -2.5 | 1.77 |
6 | R28 | P26 | -1 | 1 | 4.0 | -0.37 |
7 | R29 | P25 | -1 | 1 | 4.5 | -0.27 |
8 | R40 | P40 | -1 | 1 | 1.7 | -0.62 |
9 | R43 | P43 | -1 | 1 | 2.9 | -0.78 |
10 | R44 | P44 | -1 | 1 | 3.7 | -0.05 |
11 | R45 | P45 | -1 | 1 | 1.2 | -0.27 |
12 | R46 | P46 | -1 | 1 | 3.7 | -0.08 |
13 | R47 | P47 | -1 | 1 | 3.8 | 0.04 |
14 | R48 | P48 | -1 | 1 | 4.4 | -0.07 |
15 | R49 | P49 | -1 | 1 | 4.2 | -0.64 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.94 |
17 | R52 | P52 | -1 | 1 | 4.2 | -0.64 |
18 | R56 | P56 | -1 | 1 | 5.9 | -0.43 |
19 | R57 | P51 | -1 | 1 | 5.8 | -0.52 |
20 | R60 | P60 | -1 | 1 | 8.6 | -0.68 |
MD | -0.10 | |||||
MAD | 0.63 | |||||
RMSD | 0.82 |