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PA26 results

Density functional: B3P86

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 2.67 2.76 2.85
2 p4 p4p 1 -1 192.9 5.39 5.63 5.71
3 p6 p6p 1 -1 209.2 6.67 6.92 7.01
4 p8 p8p 1 -1 219.2 7.89 8.15 8.25
5 nh3 nh3p 1 -1 211.9 0.88 0.91 1.12
6 h2o h2op 1 -1 171.4 1.71 1.73 1.89
7 c2h2 c2h2p 1 -1 157.4 2.84 2.91 3.10
8 sih4 sih4p 1 -1 156.9 0.60 0.82 1.02
9 ph3 ph3p 1 -1 192.8 0.21 0.51 0.59
10 h2s h2sp 1 -1 174.3 1.29 1.36 1.61
11 hcl hclp 1 -1 137.8 1.61 1.64 1.86
12 h2 h2p 1 -1 106.2 0.70 0.70 0.81
13 c2f6 c2f6p 1 -1 120.8 3.93 4.52 4.28
14 ethanol ethanolp 1 -1 191.9 1.00 1.43 1.46
15 ch3cooh ch3coohp 1 -1 190.9 2.58 2.91 2.93
16 gly glyp 1 -1 218.2 0.87 1.25 1.39
17 phenol phenolp 1 -1 200.4 3.26 3.82 3.73
18 ass assp 1 -1 210.2 4.50 4.71 4.84
19 ch2s ch2sp 1 -1 188.3 1.85 2.02 2.24
20 si2h6 si2h6p 1 -1 181.9 0.32 0.60 0.61
21 cys cysp 1 -1 221.3 0.34 1.08 1.00
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 2.28 2.79 3.02
23 A Ap 1 -1 192.9 1.42 2.50 2.56
24 T Tp 1 -1 210.7 2.54 2.87 3.01
25 G Gp 1 -1 236.0 3.07 3.63 3.70
26 C Cp 1 -1 235.1 2.32 2.94 2.88
MD 2.41 2.74 2.83
MAD 2.41 2.74 2.83
RMSD 3.08 3.35 3.41