Density functional: M05
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) | ||
---|---|---|---|---|---|---|---|
1 | R20 | P20 | -1 | 1 | -3.3 | 3.25 | 3.16 |
2 | R21 | P20 | -1 | 1 | 4.4 | 0.75 | 0.69 |
3 | R22 | P22 | -1 | 1 | -5.9 | 3.30 | 3.12 |
4 | R25 | P25 | -1 | 1 | -4.8 | 3.98 | 3.82 |
5 | R26 | P26 | -1 | 1 | -2.5 | 3.29 | 3.14 |
6 | R28 | P26 | -1 | 1 | 4.0 | 0.76 | 0.67 |
7 | R29 | P25 | -1 | 1 | 4.5 | 1.39 | 1.23 |
8 | R40 | P40 | -1 | 1 | 1.7 | -0.33 | -0.21 |
9 | R43 | P43 | -1 | 1 | 2.9 | -0.12 | -0.06 |
10 | R44 | P44 | -1 | 1 | 3.7 | 1.77 | 1.59 |
11 | R45 | P45 | -1 | 1 | 1.2 | 0.99 | 0.97 |
12 | R46 | P46 | -1 | 1 | 3.7 | 1.70 | 1.45 |
13 | R47 | P47 | -1 | 1 | 3.8 | 1.93 | 1.73 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.10 | 1.80 |
15 | R49 | P49 | -1 | 1 | 4.2 | 0.35 | 0.34 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.66 | -0.52 |
17 | R52 | P52 | -1 | 1 | 4.2 | 0.40 | 0.38 |
18 | R56 | P56 | -1 | 1 | 5.9 | 0.90 | 0.86 |
19 | R57 | P51 | -1 | 1 | 5.8 | 0.84 | 0.73 |
20 | R60 | P60 | -1 | 1 | 8.6 | 1.02 | 0.82 |
MD | 1.38 | 1.29 | |||||
MAD | 1.49 | 1.36 | |||||
RMSD | 1.87 | 1.75 |