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RG18 results

Density functional: RPBE

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 0.09 0.21 0.20
2 ar2 ar -1 2 0.27 -0.26 0.15 0.19
3 kr2 kr -1 2 0.40 -0.53 0.07 0.18
4 ne3 ne -1 3 0.27 0.17 0.52 0.48
5 ar3 ar -1 3 0.77 -0.49 0.45 0.53
6 kr3 kr -1 3 1.18 -1.16 0.26 0.49
7 ne4 ne -1 4 0.54 0.22 0.89 0.83
8 ar4 ar -1 4 1.51 -1.24 0.55 0.71
9 ne6 ne -1 6 1.13 0.37 1.74 1.62
10 hfNe ne hf -1 1 1 0.23 0.08 0.53 0.37
11 hfAr ar hf -1 1 1 0.59 -0.16 0.61 0.55
12 hfKr kr hf -1 1 1 0.72 -0.26 0.64 0.71
13 c2h2Ne ne c2h2 -1 1 1 0.12 0.04 0.23 0.24
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.29 0.15 0.18
15 c2h6Ne ne c2h6 -1 1 1 0.24 -0.06 0.32 0.29
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.47 0.26 0.27
17 bzNe ne bz -1 1 1 0.40 -0.22 0.26 0.26
18 bzAr ar bz -1 1 1 1.12 -1.47 -0.03 0.06
MD -0.31 0.43 0.45
MAD 0.42 0.44 0.45
RMSD 0.59 0.58 0.57