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PArel results

Density functional: PBE

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 A0 A1 -1 1 1.61 -0.50 -0.49 -0.51
2 A0 A2 -1 1 8.50 -0.77 -0.78 -0.86
3 T1 T0 -1 1 2.94 -0.12 -0.07 -0.03
4 T1 T2 -1 1 6.22 1.91 1.99 2.04
5 T1 T3 -1 1 7.19 2.06 2.14 2.19
6 arg2 arg0 -1 1 2.38 1.52 1.41 1.66
7 his1 his2 -1 1 1.19 -2.41 -1.94 -2.02
8 his1 his0 -1 1 0.79 0.32 0.33 0.35
9 his1 his3 -1 1 7.05 -0.07 -0.28 -0.29
10 sugar0 sugar2 -1 1 2.98 1.05 0.86 1.01
11 sugar0 sugar4 -1 1 3.41 1.35 1.37 1.43
12 sugar0 sugar3 -1 1 3.21 1.05 0.90 0.98
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 6.87 6.80 6.68
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 3.40 3.25 3.34
15 h4p2o71 h4p2o72 -1 1 2.36 0.17 -0.36 -0.08
16 h2s2o71 h2s2o72 -1 1 17.88 -5.92 -6.27 -5.84
17 s4o42 s4o41 -1 1 11.20 -0.39 -0.41 -0.24
18 c2h2f41 c2h2f42 -1 1 1.27 -2.17 -2.00 -2.32
19 c2cl43 c2cl42 -1 1 2.47 1.30 1.37 1.15
20 c2cl43 c2cl41 -1 1 2.15 -2.81 -2.61 -3.14
MD 0.29 0.26 0.27
MAD 1.81 1.78 1.81
RMSD 2.54 2.53 2.53