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 | ne2 | ne | -1 | 2 | 0.08 | -0.60 | -0.51 | -0.55 | ||
2 | ar2 | ar | -1 | 2 | 0.27 | -1.08 | -0.64 | -0.68 | ||
3 | kr2 | kr | -1 | 2 | 0.40 | -1.29 | -0.51 | -0.57 | ||
4 | ne3 | ne | -1 | 3 | 0.27 | -1.82 | -1.55 | -1.66 | ||
5 | ar3 | ar | -1 | 3 | 0.77 | -2.79 | -1.83 | -1.80 | ||
6 | kr3 | kr | -1 | 3 | 1.18 | -3.24 | -1.43 | -1.42 | ||
7 | ne4 | ne | -1 | 4 | 0.54 | -3.44 | -2.94 | -3.12 | ||
8 | ar4 | ar | -1 | 4 | 1.51 | -5.26 | -3.43 | -3.33 | ||
9 | ne6 | ne | -1 | 6 | 1.13 | -7.00 | -5.97 | -6.32 | ||
10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.85 | -0.46 | -0.76 |
11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.82 | -0.17 | -0.53 |
12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.79 | -0.02 | -0.38 |
13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.77 | -0.63 | -0.60 |
14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -1.07 | -0.69 | -0.60 |
15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -1.16 | -0.88 | -0.93 |
16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -1.49 | -0.86 | -0.86 |
17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -1.40 | -1.04 | -0.97 |
18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -1.91 | -0.57 | -0.44 |
MD | -2.04 | -1.34 | -1.42 | |||||||
MAD | 2.04 | 1.34 | 1.42 | |||||||
RMSD | 2.65 | 1.96 | 2.03 |