Density functional: M11L
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 | 3.48 | 3.30 |
2 | R21 | P20 | -1 | 1 | 4.4 | 1.21 | 1.05 |
3 | R22 | P22 | -1 | 1 | -5.9 | 2.41 | 2.05 |
4 | R25 | P25 | -1 | 1 | -4.8 | 3.04 | 2.74 |
5 | R26 | P26 | -1 | 1 | -2.5 | 3.62 | 3.41 |
6 | R28 | P26 | -1 | 1 | 4.0 | 1.25 | 1.05 |
7 | R29 | P25 | -1 | 1 | 4.5 | 0.97 | 0.66 |
8 | R40 | P40 | -1 | 1 | 1.7 | 0.69 | 0.85 |
9 | R43 | P43 | -1 | 1 | 2.9 | 0.36 | 0.50 |
10 | R44 | P44 | -1 | 1 | 3.7 | 2.53 | 2.22 |
11 | R45 | P45 | -1 | 1 | 1.2 | 1.20 | 1.13 |
12 | R46 | P46 | -1 | 1 | 3.7 | 2.31 | 1.98 |
13 | R47 | P47 | -1 | 1 | 3.8 | 2.66 | 2.34 |
14 | R48 | P48 | -1 | 1 | 4.4 | 2.37 | 1.92 |
15 | R49 | P49 | -1 | 1 | 4.2 | 0.99 | 1.00 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.12 | 0.15 |
17 | R52 | P52 | -1 | 1 | 4.2 | 0.97 | 0.97 |
18 | R56 | P56 | -1 | 1 | 5.9 | 1.83 | 1.85 |
19 | R57 | P51 | -1 | 1 | 5.8 | 0.87 | 0.64 |
20 | R60 | P60 | -1 | 1 | 8.6 | 2.14 | 1.85 |
MD | 1.74 | 1.58 | |||||
MAD | 1.75 | 1.58 | |||||
RMSD | 2.02 | 1.82 |