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RG18 results

Density functional: MPW1KCIS

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 -0.02 0.08 0.06
2 ar2 ar -1 2 0.27 -0.32 0.14 0.12
3 kr2 kr -1 2 0.40 -0.54 0.29 0.21
4 ne3 ne -1 3 0.27 -0.14 0.14 0.09
5 ar3 ar -1 3 0.77 -0.78 0.23 0.23
6 kr3 kr -1 3 1.18 -1.36 0.56 0.40
7 ne4 ne -1 4 0.54 -0.32 0.21 0.12
8 ar4 ar -1 4 1.51 -1.72 0.21 0.23
9 ne6 ne -1 6 1.13 -0.76 0.35 0.16
10 hfNe ne hf -1 1 1 0.23 -0.03 0.38 0.12
11 hfAr ar hf -1 1 1 0.59 -0.20 0.49 0.24
12 hfKr kr hf -1 1 1 0.72 -0.23 0.59 0.42
13 c2h2Ne ne c2h2 -1 1 1 0.12 -0.07 0.09 0.11
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.36 0.06 0.10
15 c2h6Ne ne c2h6 -1 1 1 0.24 -0.20 0.11 0.08
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.58 0.12 0.11
17 bzNe ne bz -1 1 1 0.40 -0.36 0.05 0.10
18 bzAr ar bz -1 1 1 1.12 -1.41 0.05 0.10
MD -0.52 0.23 0.17
MAD 0.52 0.23 0.17
RMSD 0.72 0.29 0.19