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RG18 results

Density functional: M06

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)
1 ne2 ne -1 2 0.08 -0.02 0.02
2 ar2 ar -1 2 0.27 -0.32 -0.29
3 kr2 kr -1 2 0.40 -0.51 -0.48
4 ne3 ne -1 3 0.27 -0.03 0.07
5 ar3 ar -1 3 0.77 -0.70 -0.57
6 kr3 kr -1 3 1.18 -0.85 -0.73
7 ne4 ne -1 4 0.54 0.00 0.23
8 ar4 ar -1 4 1.51 -1.02 -0.76
9 ne6 ne -1 6 1.13 -0.08 0.40
10 hfNe ne hf -1 1 1 0.23 -0.30 -0.25
11 hfAr ar hf -1 1 1 0.59 -0.44 -0.39
12 hfKr kr hf -1 1 1 0.72 -0.41 -0.38
13 c2h2Ne ne c2h2 -1 1 1 0.12 -0.03 0.07
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.27 -0.12
15 c2h6Ne ne c2h6 -1 1 1 0.24 -0.14 0.04
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.47 -0.23
17 bzNe ne bz -1 1 1 0.40 -0.06 0.21
18 bzAr ar bz -1 1 1 1.12 -0.83 -0.45
MD -0.36 -0.20
MAD 0.36 0.32
RMSD 0.48 0.38