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PA26 results

Density functional: HSE03

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 3.70 3.76 3.76
2 p4 p4p 1 -1 192.9 5.97 6.13 6.12
3 p6 p6p 1 -1 209.2 7.23 7.40 7.40
4 p8 p8p 1 -1 219.2 8.45 8.63 8.64
5 nh3 nh3p 1 -1 211.9 1.62 1.64 1.74
6 h2o h2op 1 -1 171.4 2.04 2.05 2.13
7 c2h2 c2h2p 1 -1 157.4 3.76 3.82 3.90
8 sih4 sih4p 1 -1 156.9 0.90 1.04 1.21
9 ph3 ph3p 1 -1 192.8 1.13 1.35 1.39
10 h2s h2sp 1 -1 174.3 1.83 1.88 2.06
11 hcl hclp 1 -1 137.8 1.92 1.94 2.09
12 h2 h2p 1 -1 106.2 0.79 0.79 0.84
13 c2f6 c2f6p 1 -1 120.8 3.01 3.38 3.21
14 ethanol ethanolp 1 -1 191.9 1.39 1.67 1.65
15 ch3cooh ch3coohp 1 -1 190.9 3.14 3.37 3.33
16 gly glyp 1 -1 218.2 1.57 1.85 1.87
17 phenol phenolp 1 -1 200.4 3.78 4.15 3.99
18 ass assp 1 -1 210.2 4.85 5.01 4.96
19 ch2s ch2sp 1 -1 188.3 2.53 2.65 2.80
20 si2h6 si2h6p 1 -1 181.9 0.09 0.20 -0.29
21 cys cysp 1 -1 221.3 1.15 1.76 1.59
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 2.53 2.87 2.96
23 A Ap 1 -1 192.9 1.54 2.27 2.23
24 T Tp 1 -1 210.7 3.08 3.31 3.35
25 G Gp 1 -1 236.0 3.79 4.15 4.17
26 C Cp 1 -1 235.1 3.21 3.63 3.52
MD 2.88 3.10 3.10
MAD 2.88 3.10 3.12
RMSD 3.48 3.67 3.67