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PArel results

Density functional: PWPB95

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 -0.21 -0.16 -0.22
2 A0 A2 -1 1 8.50 -0.03 -0.01 -0.08
3 T1 T0 -1 1 2.94 0.01 0.06 0.03
4 T1 T2 -1 1 6.22 1.02 1.07 1.06
5 T1 T3 -1 1 7.19 1.08 1.13 1.12
6 arg2 arg0 -1 1 2.38 0.17 0.03 0.19
7 his1 his2 -1 1 1.19 -0.28 -0.01 -0.05
8 his1 his0 -1 1 0.79 -0.06 -0.10 -0.04
9 his1 his3 -1 1 7.05 -0.14 -0.29 -0.21
10 sugar0 sugar2 -1 1 2.98 0.46 0.35 0.42
11 sugar0 sugar4 -1 1 3.41 0.57 0.58 0.58
12 sugar0 sugar3 -1 1 3.21 0.62 0.56 0.58
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 3.70 3.67 3.64
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 1.78 1.68 1.80
15 h4p2o71 h4p2o72 -1 1 2.36 -0.54 -0.92 -0.60
16 h2s2o71 h2s2o72 -1 1 17.88 -1.45 -1.64 -1.37
17 s4o42 s4o41 -1 1 11.20 0.01 0.08 0.13
18 c2h2f41 c2h2f42 -1 1 1.27 -0.60 -0.44 -0.61
19 c2cl43 c2cl42 -1 1 2.47 0.61 0.75 0.47
20 c2cl43 c2cl41 -1 1 2.15 0.52 0.79 0.33
MD 0.36 0.36 0.36
MAD 0.69 0.72 0.68
RMSD 1.09 1.11 1.07