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RG18 results

Density functional: PBE1KCIS

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 0.12 0.10
2 ar2 ar -1 2 0.27 -0.12 0.24 0.22
3 kr2 kr -1 2 0.40 -0.28 0.37 0.32
4 ne3 ne -1 3 0.27 0.08 0.29 0.23
5 ar3 ar -1 3 0.77 -0.35 0.44 0.46
6 kr3 kr -1 3 1.18 -0.75 0.75 0.66
7 ne4 ne -1 4 0.54 0.11 0.52 0.40
8 ar4 ar -1 4 1.51 -0.86 0.65 0.71
9 ne6 ne -1 6 1.13 0.14 0.98 0.77
10 hfNe ne hf -1 1 1 0.23 0.13 0.45 0.22
11 hfAr ar hf -1 1 1 0.59 0.05 0.59 0.34
12 hfKr kr hf -1 1 1 0.72 0.07 0.71 0.48
13 c2h2Ne ne c2h2 -1 1 1 0.12 0.03 0.14 0.17
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.17 0.15 0.21
15 c2h6Ne ne c2h6 -1 1 1 0.24 -0.03 0.19 0.18
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.29 0.22 0.24
17 bzNe ne bz -1 1 1 0.40 -0.14 0.13 0.22
18 bzAr ar bz -1 1 1 1.12 -0.89 0.20 0.32
MD -0.18 0.40 0.35
MAD 0.25 0.40 0.35
RMSD 0.37 0.47 0.40