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PArel results

Density functional: revPBE

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 -0.48 -0.26 -0.48
2 A0 A2 -1 1 8.50 -0.77 -0.56 -0.95
3 T1 T0 -1 1 2.94 -0.31 -0.03 -0.04
4 T1 T2 -1 1 6.22 1.69 1.98 2.02
5 T1 T3 -1 1 7.19 1.82 2.11 2.15
6 arg2 arg0 -1 1 2.38 0.74 0.43 1.19
7 his1 his2 -1 1 1.19 -1.93 -0.92 -1.25
8 his1 his0 -1 1 0.79 0.27 0.13 0.28
9 his1 his3 -1 1 7.05 -0.14 -0.74 -0.69
10 sugar0 sugar2 -1 1 2.98 0.39 -0.03 0.44
11 sugar0 sugar4 -1 1 3.41 0.58 0.61 0.89
12 sugar0 sugar3 -1 1 3.21 0.49 0.24 0.45
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 6.18 6.05 5.68
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 2.26 1.80 2.14
15 h4p2o71 h4p2o72 -1 1 2.36 -0.45 -1.87 -1.03
16 h2s2o71 h2s2o72 -1 1 17.88 -7.30 -8.02 -7.02
17 s4o42 s4o41 -1 1 11.20 -0.42 -0.19 -0.03
18 c2h2f41 c2h2f42 -1 1 1.27 0.36 0.77 -0.13
19 c2cl43 c2cl42 -1 1 2.47 1.12 1.95 0.91
20 c2cl43 c2cl41 -1 1 2.15 -2.09 -0.80 -2.82
MD 0.10 0.13 0.08
MAD 1.49 1.47 1.53
RMSD 2.40 2.48 2.35