Density functional: PBEhPBE
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. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | R20 | P20 | -1 | 1 | -3.3 | 2.66 | 2.43 | 2.59 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.81 | 1.60 | 1.83 |
3 | R22 | P22 | -1 | 1 | -5.9 | 1.81 | 1.35 | 1.65 |
4 | R25 | P25 | -1 | 1 | -4.8 | 3.15 | 2.79 | 2.82 |
5 | R26 | P26 | -1 | 1 | -2.5 | 2.76 | 2.47 | 2.63 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.89 | 1.63 | 1.85 |
7 | R29 | P25 | -1 | 1 | 4.5 | 2.03 | 1.64 | 1.80 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.64 | 0.84 | 0.87 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.49 | 0.67 | 0.64 |
10 | R44 | P44 | -1 | 1 | 3.7 | 2.46 | 2.08 | 2.23 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.29 | 1.21 | 1.21 |
12 | R46 | P46 | -1 | 1 | 3.7 | 2.25 | 1.80 | 1.92 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.61 | 2.20 | 2.36 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.54 | 1.95 | 2.10 |
15 | R49 | P49 | -1 | 1 | 4.2 | 1.16 | 1.17 | 1.14 |
16 | R51 | P51 | -1 | 1 | 1.6 | 0.04 | 0.37 | 0.18 |
17 | R52 | P52 | -1 | 1 | 4.2 | 1.23 | 1.22 | 1.20 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.76 | 1.79 | 1.78 |
19 | R57 | P51 | -1 | 1 | 5.8 | 1.15 | 0.87 | 1.01 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.77 | 1.40 | 1.58 |
MD | 1.78 | 1.57 | 1.67 | |||||
MAD | 1.78 | 1.57 | 1.67 | |||||
RMSD | 1.95 | 1.69 | 1.80 |