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PA26 results

Density functional: revTPSS0

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 5.99 6.06 6.10
2 p4 p4p 1 -1 192.9 8.28 8.48 8.51
3 p6 p6p 1 -1 209.2 9.66 9.86 9.91
4 p8 p8p 1 -1 219.2 10.87 11.08 11.14
5 nh3 nh3p 1 -1 211.9 2.95 2.98 3.13
6 h2o h2op 1 -1 171.4 2.80 2.81 2.93
7 c2h2 c2h2p 1 -1 157.4 5.32 5.38 5.52
8 sih4 sih4p 1 -1 156.9 1.98 2.14 2.35
9 ph3 ph3p 1 -1 192.8 5.03 5.27 5.35
10 h2s h2sp 1 -1 174.3 3.29 3.34 3.56
11 hcl hclp 1 -1 137.8 2.41 2.43 2.62
12 h2 h2p 1 -1 106.2 1.65 1.65 1.73
13 c2f6 c2f6p 1 -1 120.8 3.23 3.68 3.50
14 ethanol ethanolp 1 -1 191.9 2.10 2.43 2.46
15 ch3cooh ch3coohp 1 -1 190.9 3.49 3.76 3.76
16 gly glyp 1 -1 218.2 2.79 3.10 3.20
17 phenol phenolp 1 -1 200.4 5.59 6.02 5.91
18 ass assp 1 -1 210.2 5.15 5.36 5.36
19 ch2s ch2sp 1 -1 188.3 4.22 4.36 4.56
20 si2h6 si2h6p 1 -1 181.9 5.09 5.24 5.15
21 cys cysp 1 -1 221.3 2.40 3.06 2.94
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 5.12 5.50 5.70
23 A Ap 1 -1 192.9 4.16 5.00 5.06
24 T Tp 1 -1 210.7 3.65 3.92 4.01
25 G Gp 1 -1 236.0 4.06 4.49 4.55
26 C Cp 1 -1 235.1 3.85 4.34 4.27
MD 4.43 4.68 4.74
MAD 4.43 4.68 4.74
RMSD 4.96 5.19 5.24