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PA26 results

Density functional: revTPSSh

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 5.20 5.28 5.34
2 p4 p4p 1 -1 192.9 8.01 8.22 8.29
3 p6 p6p 1 -1 209.2 9.67 9.88 9.97
4 p8 p8p 1 -1 219.2 11.12 11.34 11.44
5 nh3 nh3p 1 -1 211.9 2.22 2.24 2.44
6 h2o h2op 1 -1 171.4 1.94 1.95 2.10
7 c2h2 c2h2p 1 -1 157.4 4.77 4.84 5.01
8 sih4 sih4p 1 -1 156.9 2.79 2.96 3.21
9 ph3 ph3p 1 -1 192.8 4.57 4.85 4.95
10 h2s h2sp 1 -1 174.3 3.49 3.56 3.82
11 hcl hclp 1 -1 137.8 2.83 2.85 3.08
12 h2 h2p 1 -1 106.2 2.08 2.08 2.18
13 c2f6 c2f6p 1 -1 120.8 5.18 5.66 5.49
14 ethanol ethanolp 1 -1 191.9 1.28 1.64 1.71
15 ch3cooh ch3coohp 1 -1 190.9 2.39 2.69 2.71
16 gly glyp 1 -1 218.2 2.21 2.56 2.69
17 phenol phenolp 1 -1 200.4 5.56 6.03 5.95
18 ass assp 1 -1 210.2 4.77 4.98 5.04
19 ch2s ch2sp 1 -1 188.3 3.97 4.12 4.37
20 si2h6 si2h6p 1 -1 181.9 6.28 6.43 6.38
21 cys cysp 1 -1 221.3 1.51 2.26 2.12
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 5.14 5.57 5.83
23 A Ap 1 -1 192.9 5.02 5.95 6.06
24 T Tp 1 -1 210.7 2.92 3.21 3.33
25 G Gp 1 -1 236.0 3.39 3.85 3.96
26 C Cp 1 -1 235.1 2.82 3.36 3.32
MD 4.27 4.55 4.64
MAD 4.27 4.55 4.64
RMSD 4.89 5.14 5.22