back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PArel main page   back to BP86 main page

PArel results

Density functional: BP86

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 -0.53 -0.45 -0.56
2 A0 A2 -1 1 8.50 -0.83 -0.83 -0.98
3 T1 T0 -1 1 2.94 -0.17 -0.04 -0.04
4 T1 T2 -1 1 6.22 1.78 1.94 1.96
5 T1 T3 -1 1 7.19 1.92 2.08 2.11
6 arg2 arg0 -1 1 2.38 1.50 1.25 1.68
7 his1 his2 -1 1 1.19 -2.56 -1.77 -1.84
8 his1 his0 -1 1 0.79 0.31 0.24 0.35
9 his1 his3 -1 1 7.05 -0.01 -0.55 -0.36
10 sugar0 sugar2 -1 1 2.98 0.96 0.59 0.86
11 sugar0 sugar4 -1 1 3.41 1.19 1.30 1.28
12 sugar0 sugar3 -1 1 3.21 0.91 0.68 0.78
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 6.86 6.73 6.59
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 3.30 2.96 3.26
15 h4p2o71 h4p2o72 -1 1 2.36 0.39 -0.91 -0.01
16 h2s2o71 h2s2o72 -1 1 17.88 -6.15 -6.81 -5.97
17 s4o42 s4o41 -1 1 11.20 -0.90 -0.83 -0.60
18 c2h2f41 c2h2f42 -1 1 1.27 -2.07 -1.66 -2.24
19 c2cl43 c2cl42 -1 1 2.47 0.70 1.01 0.36
20 c2cl43 c2cl41 -1 1 2.15 -3.12 -2.49 -3.71
MD 0.17 0.12 0.15
MAD 1.81 1.76 1.78
RMSD 2.56 2.53 2.53