Density functional: MN12L
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | R20 | P20 | -1 | 1 | -3.3 | 3.40 | 3.40 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.76 | 1.76 |
3 | R22 | P22 | -1 | 1 | -5.9 | 0.99 | 0.97 |
4 | R25 | P25 | -1 | 1 | -4.8 | 2.34 | 2.31 |
5 | R26 | P26 | -1 | 1 | -2.5 | 3.50 | 3.47 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.82 | 1.81 |
7 | R29 | P25 | -1 | 1 | 4.5 | 0.74 | 0.71 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.68 | 0.73 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.68 | 0.71 |
10 | R44 | P44 | -1 | 1 | 3.7 | 2.81 | 2.77 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.42 | 1.42 |
12 | R46 | P46 | -1 | 1 | 3.7 | 2.65 | 2.58 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.99 | 2.94 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.15 | 2.07 |
15 | R49 | P49 | -1 | 1 | 4.2 | 1.31 | 1.31 |
16 | R51 | P51 | -1 | 1 | 1.6 | 0.14 | 0.16 |
17 | R52 | P52 | -1 | 1 | 4.2 | 1.32 | 1.32 |
18 | R56 | P56 | -1 | 1 | 5.9 | 2.60 | 2.60 |
19 | R57 | P51 | -1 | 1 | 5.8 | 1.15 | 1.12 |
20 | R60 | P60 | -1 | 1 | 8.6 | 2.42 | 2.39 |
MD | 1.84 | 1.83 | |||||
MAD | 1.84 | 1.83 | |||||
RMSD | 2.07 | 2.05 |