Density functional: mPWPW91
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 | 2.65 | 2.34 | 2.43 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.89 | 1.64 | 1.84 |
3 | R22 | P22 | -1 | 1 | -5.9 | 1.92 | 1.30 | 1.50 |
4 | R25 | P25 | -1 | 1 | -4.8 | 3.32 | 2.79 | 2.64 |
5 | R26 | P26 | -1 | 1 | -2.5 | 2.77 | 2.36 | 2.46 |
6 | R28 | P26 | -1 | 1 | 4.0 | 2.00 | 1.66 | 1.85 |
7 | R29 | P25 | -1 | 1 | 4.5 | 2.25 | 1.70 | 1.74 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.57 | 0.90 | 0.91 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.50 | 0.73 | 0.72 |
10 | R44 | P44 | -1 | 1 | 3.7 | 2.53 | 1.97 | 2.02 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.35 | 1.25 | 1.13 |
12 | R46 | P46 | -1 | 1 | 3.7 | 2.32 | 1.67 | 1.70 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.69 | 2.10 | 2.16 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.71 | 1.85 | 1.86 |
15 | R49 | P49 | -1 | 1 | 4.2 | 1.17 | 1.17 | 1.14 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.04 | 0.43 | 0.23 |
17 | R52 | P52 | -1 | 1 | 4.2 | 1.27 | 1.25 | 1.23 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.76 | 1.74 | 1.79 |
19 | R57 | P51 | -1 | 1 | 5.8 | 1.16 | 0.77 | 0.86 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.88 | 1.33 | 1.50 |
MD | 1.83 | 1.55 | 1.59 | |||||
MAD | 1.84 | 1.55 | 1.59 | |||||
RMSD | 2.02 | 1.66 | 1.70 |