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PA26 results

Density functional: B3PW91

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 3.82 3.95 4.12
2 p4 p4p 1 -1 192.9 6.59 6.92 7.09
3 p6 p6p 1 -1 209.2 7.92 8.26 8.46
4 p8 p8p 1 -1 219.2 9.17 9.51 9.73
5 nh3 nh3p 1 -1 211.9 1.96 1.99 2.37
6 h2o h2op 1 -1 171.4 2.53 2.55 2.83
7 c2h2 c2h2p 1 -1 157.4 3.94 4.05 4.38
8 sih4 sih4p 1 -1 156.9 1.68 1.98 2.36
9 ph3 ph3p 1 -1 192.8 1.45 1.87 2.07
10 h2s h2sp 1 -1 174.3 2.38 2.48 2.93
11 hcl hclp 1 -1 137.8 2.55 2.59 2.98
12 h2 h2p 1 -1 106.2 1.39 1.39 1.58
13 c2f6 c2f6p 1 -1 120.8 4.77 5.53 5.27
14 ethanol ethanolp 1 -1 191.9 1.93 2.51 2.67
15 ch3cooh ch3coohp 1 -1 190.9 3.55 4.00 4.09
16 gly glyp 1 -1 218.2 2.01 2.53 2.85
17 phenol phenolp 1 -1 200.4 4.48 5.23 5.17
18 ass assp 1 -1 210.2 5.53 5.76 6.04
19 ch2s ch2sp 1 -1 188.3 2.97 3.20 3.63
20 si2h6 si2h6p 1 -1 181.9 1.08 1.44 1.42
21 cys cysp 1 -1 221.3 1.56 2.60 2.54
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 3.39 4.11 4.57
23 A Ap 1 -1 192.9 2.61 4.08 4.33
24 T Tp 1 -1 210.7 3.64 4.07 4.33
25 G Gp 1 -1 236.0 4.32 5.06 5.27
26 C Cp 1 -1 235.1 3.60 4.44 4.45
MD 3.49 3.93 4.14
MAD 3.49 3.93 4.14
RMSD 4.01 4.41 4.59