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PA26 results

Density functional: HSE06

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 3.24 3.27 3.33
2 p4 p4p 1 -1 192.9 5.35 5.50 5.53
3 p6 p6p 1 -1 209.2 6.57 6.72 6.77
4 p8 p8p 1 -1 219.2 7.77 7.92 7.98
5 nh3 nh3p 1 -1 211.9 1.16 1.17 1.29
6 h2o h2op 1 -1 171.4 1.74 1.74 1.83
7 c2h2 c2h2p 1 -1 157.4 3.33 3.35 3.47
8 sih4 sih4p 1 -1 156.9 0.34 0.47 0.58
9 ph3 ph3p 1 -1 192.8 0.28 0.38 0.49
10 h2s h2sp 1 -1 174.3 1.24 1.25 1.41
11 hcl hclp 1 -1 137.8 1.53 1.53 1.66
12 h2 h2p 1 -1 106.2 0.54 0.54 0.60
13 c2f6 c2f6p 1 -1 120.8 2.89 3.25 3.10
14 ethanol ethanolp 1 -1 191.9 0.98 1.21 1.24
15 ch3cooh ch3coohp 1 -1 190.9 2.74 2.90 2.94
16 gly glyp 1 -1 218.2 1.10 1.26 1.40
17 phenol phenolp 1 -1 200.4 3.21 3.51 3.48
18 ass assp 1 -1 210.2 4.37 4.52 4.57
19 ch2s ch2sp 1 -1 188.3 1.88 1.96 2.10
20 si2h6 si2h6p 1 -1 181.9 -0.88 -0.60 -0.70
21 cys cysp 1 -1 221.3 0.65 0.90 1.06
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 1.78 2.05 2.20
23 A Ap 1 -1 192.9 1.05 1.61 1.71
24 T Tp 1 -1 210.7 2.61 2.82 2.89
25 G Gp 1 -1 236.0 3.23 3.57 3.60
26 C Cp 1 -1 235.1 2.62 2.93 2.95
MD 2.36 2.53 2.59
MAD 2.43 2.57 2.65
RMSD 3.06 3.19 3.24