Density functional: BMK
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 | 1.04 | 0.69 | 0.95 |
2 | R21 | P20 | -1 | 1 | 4.4 | 0.30 | -0.01 | 0.32 |
3 | R22 | P22 | -1 | 1 | -5.9 | -0.32 | -1.02 | -0.53 |
4 | R25 | P25 | -1 | 1 | -4.8 | 1.15 | 0.56 | 0.75 |
5 | R26 | P26 | -1 | 1 | -2.5 | 1.19 | 0.77 | 1.01 |
6 | R28 | P26 | -1 | 1 | 4.0 | 0.39 | -0.00 | 0.33 |
7 | R29 | P25 | -1 | 1 | 4.5 | 0.50 | -0.11 | 0.21 |
8 | R40 | P40 | -1 | 1 | 1.7 | -0.42 | -0.10 | -0.15 |
9 | R43 | P43 | -1 | 1 | 2.9 | -0.32 | -0.04 | -0.16 |
10 | R44 | P44 | -1 | 1 | 3.7 | 0.82 | 0.22 | 0.52 |
11 | R45 | P45 | -1 | 1 | 1.2 | 0.46 | 0.33 | 0.36 |
12 | R46 | P46 | -1 | 1 | 3.7 | 0.87 | 0.23 | 0.47 |
13 | R47 | P47 | -1 | 1 | 3.8 | 1.09 | 0.47 | 0.78 |
14 | R48 | P48 | -1 | 1 | 4.4 | 0.94 | 0.06 | 0.39 |
15 | R49 | P49 | -1 | 1 | 4.2 | 0.26 | 0.28 | 0.23 |
16 | R51 | P51 | -1 | 1 | 1.6 | -0.16 | 0.37 | 0.01 |
17 | R52 | P52 | -1 | 1 | 4.2 | 0.39 | 0.39 | 0.36 |
18 | R56 | P56 | -1 | 1 | 5.9 | 0.45 | 0.49 | 0.45 |
19 | R57 | P51 | -1 | 1 | 5.8 | 0.17 | -0.27 | -0.01 |
20 | R60 | P60 | -1 | 1 | 8.6 | 0.41 | -0.15 | 0.16 |
MD | 0.46 | 0.16 | 0.32 | |||||
MAD | 0.58 | 0.33 | 0.41 | |||||
RMSD | 0.67 | 0.42 | 0.49 |