Density functional: PBE
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 | 0.05 | 0.15 | 0.11 | ||
2 | ar2 | ar | -1 | 2 | 0.27 | -0.16 | 0.07 | 0.09 | ||
3 | kr2 | kr | -1 | 2 | 0.40 | -0.33 | 0.01 | 0.04 | ||
4 | ne3 | ne | -1 | 3 | 0.27 | 0.08 | 0.36 | 0.25 | ||
5 | ar3 | ar | -1 | 3 | 0.77 | -0.41 | 0.21 | 0.24 | ||
6 | kr3 | kr | -1 | 3 | 1.18 | -0.81 | 0.10 | 0.15 | ||
7 | ne4 | ne | -1 | 4 | 0.54 | 0.09 | 0.64 | 0.43 | ||
8 | ar4 | ar | -1 | 4 | 1.51 | -0.87 | 0.34 | 0.39 | ||
9 | ne6 | ne | -1 | 6 | 1.13 | 0.11 | 1.24 | 0.81 | ||
10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | 0.17 | 0.39 | 0.28 |
11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | 0.13 | 0.44 | 0.38 |
12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | 0.17 | 0.50 | 0.49 |
13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | 0.04 | 0.22 | 0.18 |
14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.19 | 0.17 | 0.14 |
15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.02 | 0.32 | 0.20 |
16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.33 | 0.26 | 0.15 |
17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.16 | 0.29 | 0.19 |
18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -0.98 | 0.11 | 0.05 |
MD | -0.19 | 0.32 | 0.26 | |||||||
MAD | 0.28 | 0.32 | 0.26 | |||||||
RMSD | 0.41 | 0.42 | 0.32 |