back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PA26 main page   back to BP86 main page

PA26 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 p2 p2p 1 -1 167.2 1.48 1.61 1.71
2 p4 p4p 1 -1 192.9 4.88 5.22 5.30
3 p6 p6p 1 -1 209.2 6.43 6.77 6.89
4 p8 p8p 1 -1 219.2 7.90 8.24 8.38
5 nh3 nh3p 1 -1 211.9 -0.28 -0.24 0.06
6 h2o h2op 1 -1 171.4 0.60 0.62 0.85
7 c2h2 c2h2p 1 -1 157.4 2.18 2.29 2.54
8 sih4 sih4p 1 -1 156.9 1.47 1.78 2.07
9 ph3 ph3p 1 -1 192.8 -1.43 -1.00 -0.89
10 h2s h2sp 1 -1 174.3 1.41 1.51 1.88
11 hcl hclp 1 -1 137.8 2.42 2.46 2.78
12 h2 h2p 1 -1 106.2 1.04 1.04 1.20
13 c2f6 c2f6p 1 -1 120.8 7.36 8.14 7.82
14 ethanol ethanolp 1 -1 191.9 -0.05 0.54 0.58
15 ch3cooh ch3coohp 1 -1 190.9 1.35 1.81 1.82
16 gly glyp 1 -1 218.2 -0.04 0.49 0.68
17 phenol phenolp 1 -1 200.4 3.27 4.05 3.87
18 ass assp 1 -1 210.2 4.25 4.47 4.66
19 ch2s ch2sp 1 -1 188.3 1.33 1.56 1.90
20 si2h6 si2h6p 1 -1 181.9 0.51 0.93 0.80
21 cys cysp 1 -1 221.3 -1.04 -0.02 -0.16
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 2.06 2.80 3.08
23 A Ap 1 -1 192.9 2.76 4.28 4.30
24 T Tp 1 -1 210.7 1.64 2.07 2.25
25 G Gp 1 -1 236.0 2.22 2.98 3.05
26 C Cp 1 -1 235.1 0.89 1.74 1.63
MD 2.10 2.55 2.66
MAD 2.32 2.64 2.74
RMSD 3.14 3.48 3.53