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PA26 results

Density functional: BHLYP

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 3.57 3.66 3.77
2 p4 p4p 1 -1 192.9 7.60 7.82 7.95
3 p6 p6p 1 -1 209.2 8.65 8.88 9.03
4 p8 p8p 1 -1 219.2 9.54 9.77 9.93
5 nh3 nh3p 1 -1 211.9 1.31 1.34 1.61
6 h2o h2op 1 -1 171.4 1.75 1.77 1.97
7 c2h2 c2h2p 1 -1 157.4 2.71 2.80 3.03
8 sih4 sih4p 1 -1 156.9 0.07 0.26 0.59
9 ph3 ph3p 1 -1 192.8 3.33 3.64 3.81
10 h2s h2sp 1 -1 174.3 1.20 1.27 1.62
11 hcl hclp 1 -1 137.8 0.08 0.11 0.41
12 h2 h2p 1 -1 106.2 -1.44 -1.44 -1.30
13 c2f6 c2f6p 1 -1 120.8 -0.08 0.42 0.27
14 ethanol ethanolp 1 -1 191.9 2.02 2.41 2.55
15 ch3cooh ch3coohp 1 -1 190.9 3.40 3.73 3.80
16 gly glyp 1 -1 218.2 1.42 1.81 2.03
17 phenol phenolp 1 -1 200.4 4.75 5.26 5.21
18 ass assp 1 -1 210.2 4.12 4.32 4.49
19 ch2s ch2sp 1 -1 188.3 3.14 3.30 3.64
20 si2h6 si2h6p 1 -1 181.9 3.82 3.97 3.91
21 cys cysp 1 -1 221.3 2.40 3.22 3.12
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 5.79 6.27 6.64
23 A Ap 1 -1 192.9 2.52 3.53 3.76
24 T Tp 1 -1 210.7 3.09 3.39 3.59
25 G Gp 1 -1 236.0 3.97 4.45 4.65
26 C Cp 1 -1 235.1 4.10 4.69 4.71
MD 3.19 3.49 3.65
MAD 3.30 3.60 3.75
RMSD 4.08 4.34 4.47