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PA26 results

Density functional: PBEhPBE

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 0.92 1.01 0.99
2 p4 p4p 1 -1 192.9 3.90 4.10 4.08
3 p6 p6p 1 -1 209.2 5.42 5.62 5.61
4 p8 p8p 1 -1 219.2 6.86 7.06 7.07
5 nh3 nh3p 1 -1 211.9 -0.93 -0.90 -0.79
6 h2o h2op 1 -1 171.4 -0.26 -0.25 -0.16
7 c2h2 c2h2p 1 -1 157.4 1.70 1.77 1.86
8 sih4 sih4p 1 -1 156.9 0.87 1.05 1.24
9 ph3 ph3p 1 -1 192.8 -2.25 -1.95 -1.93
10 h2s h2sp 1 -1 174.3 0.80 0.87 1.07
11 hcl hclp 1 -1 137.8 1.85 1.87 2.05
12 h2 h2p 1 -1 106.2 0.37 0.37 0.43
13 c2f6 c2f6p 1 -1 120.8 6.22 6.64 6.46
14 ethanol ethanolp 1 -1 191.9 -0.95 -0.61 -0.65
15 ch3cooh ch3coohp 1 -1 190.9 0.47 0.76 0.69
16 gly glyp 1 -1 218.2 -0.68 -0.32 -0.33
17 phenol phenolp 1 -1 200.4 2.48 2.95 2.72
18 ass assp 1 -1 210.2 3.21 3.32 3.34
19 ch2s ch2sp 1 -1 188.3 0.67 0.81 0.99
20 si2h6 si2h6p 1 -1 181.9 -1.07 -0.92 -1.62
21 cys cysp 1 -1 221.3 -1.57 -0.82 -1.08
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 0.86 1.31 1.35
23 A Ap 1 -1 192.9 1.84 2.75 2.64
24 T Tp 1 -1 210.7 0.80 1.06 1.11
25 G Gp 1 -1 236.0 1.67 2.10 2.11
26 C Cp 1 -1 235.1 0.32 0.84 0.66
MD 1.29 1.56 1.54
MAD 1.88 2.00 2.04
RMSD 2.59 2.74 2.74