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 | ne2 | ne | -1 | 2 | 0.08 | -0.60 | -0.55 | ||
2 | ar2 | ar | -1 | 2 | 0.27 | -0.80 | -0.58 | ||
3 | kr2 | kr | -1 | 2 | 0.40 | -0.81 | -0.41 | ||
4 | ne3 | ne | -1 | 3 | 0.27 | -1.77 | -1.64 | ||
5 | ar3 | ar | -1 | 3 | 0.77 | -2.22 | -1.73 | ||
6 | kr3 | kr | -1 | 3 | 1.18 | -2.35 | -1.42 | ||
7 | ne4 | ne | -1 | 4 | 0.54 | -3.24 | -2.99 | ||
8 | ar4 | ar | -1 | 4 | 1.51 | -4.06 | -3.13 | ||
9 | ne6 | ne | -1 | 6 | 1.13 | -6.71 | -6.19 | ||
10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.77 | -0.57 |
11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.76 | -0.42 |
12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.71 | -0.31 |
13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.58 | -0.51 |
14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.67 | -0.48 |
15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.96 | -0.83 |
16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -1.00 | -0.68 |
17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.89 | -0.71 |
18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -0.70 | -0.02 |
MD | -1.64 | -1.29 | |||||||
MAD | 1.64 | 1.29 | |||||||
RMSD | 2.27 | 1.95 |