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RG18 results

Density functional: SCAN

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 0.07 0.10 0.08
2 ar2 ar -1 2 0.27 -0.09 -0.06 -0.02
3 kr2 kr -1 2 0.40 -0.20 -0.17 -0.11
4 ne3 ne -1 3 0.27 0.16 0.27 0.21
5 ar3 ar -1 3 0.77 -0.26 -0.13 -0.05
6 kr3 kr -1 3 1.18 -0.56 -0.44 -0.30
7 ne4 ne -1 4 0.54 0.28 0.51 0.39
8 ar4 ar -1 4 1.51 -0.49 -0.22 -0.08
9 ne6 ne -1 6 1.13 0.53 1.01 0.77
10 hfNe ne hf -1 1 1 0.23 0.16 0.20 0.19
11 hfAr ar hf -1 1 1 0.59 0.13 0.18 0.20
12 hfKr kr hf -1 1 1 0.72 0.19 0.22 0.27
13 c2h2Ne ne c2h2 -1 1 1 0.12 0.05 0.16 0.11
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.11 0.04 0.02
15 c2h6Ne ne c2h6 -1 1 1 0.24 0.00 0.18 0.09
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.26 -0.02 -0.07
17 bzNe ne bz -1 1 1 0.40 0.05 0.32 0.21
18 bzAr ar bz -1 1 1 1.12 -0.33 0.05 0.05
MD -0.04 0.12 0.11
MAD 0.22 0.24 0.18
RMSD 0.27 0.33 0.25