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PA26 results

Density functional: τHCTH

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 4.56 4.82 4.76
2 p4 p4p 1 -1 192.9 8.41 8.86 8.89
3 p6 p6p 1 -1 209.2 9.98 10.44 10.51
4 p8 p8p 1 -1 219.2 11.45 11.93 12.02
5 nh3 nh3p 1 -1 211.9 2.22 2.31 2.71
6 h2o h2op 1 -1 171.4 3.14 3.19 3.50
7 c2h2 c2h2p 1 -1 157.4 4.91 5.12 5.45
8 sih4 sih4p 1 -1 156.9 4.26 4.62 5.49
9 ph3 ph3p 1 -1 192.8 2.87 3.53 3.96
10 h2s h2sp 1 -1 174.3 3.97 4.17 4.91
11 hcl hclp 1 -1 137.8 4.21 4.28 4.92
12 h2 h2p 1 -1 106.2 1.98 1.98 2.18
13 c2f6 c2f6p 1 -1 120.8 9.57 10.31 10.04
14 ethanol ethanolp 1 -1 191.9 2.72 3.43 3.57
15 ch3cooh ch3coohp 1 -1 190.9 4.26 4.80 4.90
16 gly glyp 1 -1 218.2 2.54 3.26 3.57
17 phenol phenolp 1 -1 200.4 6.43 7.33 6.84
18 ass assp 1 -1 210.2 7.29 7.67 7.85
19 ch2s ch2sp 1 -1 188.3 4.24 4.57 5.32
20 si2h6 si2h6p 1 -1 181.9 5.79 6.19 1.00
21 cys cysp 1 -1 221.3 1.71 3.00 2.95
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 5.06 6.00 6.16
23 A Ap 1 -1 192.9 5.21 6.95 7.19
24 T Tp 1 -1 210.7 4.56 5.09 5.37
25 G Gp 1 -1 236.0 5.14 5.93 6.27
26 C Cp 1 -1 235.1 3.95 4.95 4.82
MD 5.02 5.57 5.58
MAD 5.02 5.57 5.58
RMSD 5.59 6.11 6.15