Density functional: B97-1
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 | 0.04 | 0.11 | 0.09 | ||
2 | ar2 | ar | -1 | 2 | 0.27 | -0.09 | 0.24 | 0.20 | ||
3 | kr2 | kr | -1 | 2 | 0.40 | -0.21 | 0.38 | 0.29 | ||
4 | ne3 | ne | -1 | 3 | 0.27 | 0.07 | 0.26 | 0.21 | ||
5 | ar3 | ar | -1 | 3 | 0.77 | -0.29 | 0.44 | 0.43 | ||
6 | kr3 | kr | -1 | 3 | 1.18 | -0.61 | 0.77 | 0.59 | ||
7 | ne4 | ne | -1 | 4 | 0.54 | 0.11 | 0.48 | 0.39 | ||
8 | ar4 | ar | -1 | 4 | 1.51 | -0.71 | 0.66 | 0.67 | ||
9 | ne6 | ne | -1 | 6 | 1.13 | 0.15 | 0.91 | 0.74 | ||
10 | hfNe | ne | hf | -1 | 1 | 1 | 0.23 | 0.13 | 0.43 | 0.22 |
11 | hfAr | ar | hf | -1 | 1 | 1 | 0.59 | 0.09 | 0.59 | 0.35 |
12 | hfKr | kr | hf | -1 | 1 | 1 | 0.72 | 0.11 | 0.70 | 0.49 |
13 | c2h2Ne | ne | c2h2 | -1 | 1 | 1 | 0.12 | 0.04 | 0.14 | 0.17 |
14 | c2h2Ar | ar | c2h2 | -1 | 1 | 1 | 0.33 | -0.12 | 0.17 | 0.22 |
15 | c2h6Ne | ne | c2h6 | -1 | 1 | 1 | 0.24 | -0.01 | 0.19 | 0.18 |
16 | c2h6Ar | ar | c2h6 | -1 | 1 | 1 | 0.54 | -0.24 | 0.23 | 0.25 |
17 | bzNe | ne | bz | -1 | 1 | 1 | 0.40 | -0.11 | 0.14 | 0.23 |
18 | bzAr | ar | bz | -1 | 1 | 1 | 1.12 | -0.75 | 0.26 | 0.34 |
MD | -0.13 | 0.39 | 0.34 | |||||||
MAD | 0.22 | 0.39 | 0.34 | |||||||
RMSD | 0.31 | 0.46 | 0.38 |