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 | ne2 | ne | -1 | 2 | 0.08 | -0.28 | -0.27 | ||
2 | ar2 | ar | -1 | 2 | 0.27 | -0.59 | -0.47 | ||
3 | kr2 | kr | -1 | 2 | 0.40 | -0.73 | -0.45 | ||
4 | ne3 | ne | -1 | 3 | 0.27 | -0.91 | -0.88 | ||
5 | ar3 | ar | -1 | 3 | 0.77 | -1.52 | -1.19 | ||
6 | kr3 | kr | -1 | 3 | 1.18 | -2.07 | -1.29 | ||
7 | ne4 | ne | -1 | 4 | 0.54 | -1.65 | -1.60 | ||
8 | ar4 | ar | -1 | 4 | 1.51 | -3.09 | -2.44 | ||
9 | ne6 | ne | -1 | 6 | 1.13 | -3.49 | -3.36 | ||
10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | -0.44 | -0.42 |
11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | -0.59 | -0.53 |
12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | -0.53 | -0.45 |
13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | -0.29 | -0.24 |
14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.62 | -0.45 |
15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.56 | -0.50 |
16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.84 | -0.64 |
17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.41 | -0.29 |
18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -0.91 | -0.42 |
MD | -1.08 | -0.88 | |||||||
MAD | 1.08 | 0.88 | |||||||
RMSD | 1.42 | 1.20 |