back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to RG18 main page   back to PW6B95 main page

RG18 results

Density functional: PW6B95

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 0.11 0.09
2 ar2 ar -1 2 0.27 -0.17 0.01 0.02
3 kr2 kr -1 2 0.40 -0.29 0.02 0.02
4 ne3 ne -1 3 0.27 0.15 0.28 0.24
5 ar3 ar -1 3 0.77 -0.26 0.14 0.23
6 kr3 kr -1 3 1.18 -0.77 -0.03 0.06
7 ne4 ne -1 4 0.54 0.33 0.57 0.49
8 ar4 ar -1 4 1.51 -0.52 0.25 0.43
9 ne6 ne -1 6 1.13 0.49 1.03 0.85
10 hfNe ne hf -1 1 1 0.23 0.10 0.26 0.15
11 hfAr ar hf -1 1 1 0.59 -0.03 0.23 0.10
12 hfKr kr hf -1 1 1 0.72 -0.06 0.26 0.13
13 c2h2Ne ne c2h2 -1 1 1 0.12 0.07 0.17 0.16
14 c2h2Ar ar c2h2 -1 1 1 0.33 -0.17 0.04 0.08
15 c2h6Ne ne c2h6 -1 1 1 0.24 0.07 0.25 0.20
16 c2h6Ar ar c2h6 -1 1 1 0.54 -0.24 0.10 0.10
17 bzNe ne bz -1 1 1 0.40 0.13 0.38 0.37
18 bzAr ar bz -1 1 1 1.12 -0.46 0.22 0.30
MD -0.09 0.24 0.22
MAD 0.24 0.24 0.22
RMSD 0.31 0.34 0.30