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PA26 results

Density functional: SCAN

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 3.80 3.80 3.85
2 p4 p4p 1 -1 192.9 7.07 7.12 7.16
3 p6 p6p 1 -1 209.2 8.80 8.86 8.90
4 p8 p8p 1 -1 219.2 10.28 10.34 10.39
5 nh3 nh3p 1 -1 211.9 1.12 1.12 1.18
6 h2o h2op 1 -1 171.4 1.79 1.79 1.83
7 c2h2 c2h2p 1 -1 157.4 3.44 3.44 3.50
8 sih4 sih4p 1 -1 156.9 -0.35 -0.33 -0.26
9 ph3 ph3p 1 -1 192.8 0.73 0.74 0.82
10 h2s h2sp 1 -1 174.3 1.54 1.54 1.61
11 hcl hclp 1 -1 137.8 1.62 1.63 1.68
12 h2 h2p 1 -1 106.2 0.40 0.40 0.43
13 c2f6 c2f6p 1 -1 120.8 4.28 4.41 4.38
14 ethanol ethanolp 1 -1 191.9 1.26 1.32 1.38
15 ch3cooh ch3coohp 1 -1 190.9 2.96 3.01 3.05
16 gly glyp 1 -1 218.2 1.21 1.27 1.35
17 phenol phenolp 1 -1 200.4 4.87 4.94 5.00
18 ass assp 1 -1 210.2 4.40 4.56 4.53
19 ch2s ch2sp 1 -1 188.3 3.13 3.15 3.22
20 si2h6 si2h6p 1 -1 181.9 -0.76 -0.72 -0.66
21 cys cysp 1 -1 221.3 0.75 0.87 0.92
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 3.73 3.77 3.91
23 A Ap 1 -1 192.9 3.28 3.42 3.56
24 T Tp 1 -1 210.7 2.62 2.72 2.76
25 G Gp 1 -1 236.0 3.36 3.47 3.53
26 C Cp 1 -1 235.1 2.68 2.78 2.83
MD 3.00 3.05 3.11
MAD 3.09 3.14 3.18
RMSD 3.94 3.99 4.03