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PA26 results

Density functional: X3LYP

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 0.86 0.97 1.03
2 p4 p4p 1 -1 192.9 5.13 5.41 5.47
3 p6 p6p 1 -1 209.2 6.58 6.86 6.95
4 p8 p8p 1 -1 219.2 7.88 8.16 8.27
5 nh3 nh3p 1 -1 211.9 -0.81 -0.77 -0.52
6 h2o h2op 1 -1 171.4 -0.13 -0.11 0.08
7 c2h2 c2h2p 1 -1 157.4 0.84 0.93 1.15
8 sih4 sih4p 1 -1 156.9 0.42 0.71 1.00
9 ph3 ph3p 1 -1 192.8 0.14 0.51 0.65
10 h2s h2sp 1 -1 174.3 0.46 0.55 0.91
11 hcl hclp 1 -1 137.8 0.27 0.30 0.61
12 h2 h2p 1 -1 106.2 -1.43 -1.43 -1.30
13 c2f6 c2f6p 1 -1 120.8 2.85 3.40 3.22
14 ethanol ethanolp 1 -1 191.9 -0.04 0.45 0.50
15 ch3cooh ch3coohp 1 -1 190.9 0.96 1.32 1.35
16 gly glyp 1 -1 218.2 -0.42 0.01 0.19
17 phenol phenolp 1 -1 200.4 2.90 3.53 3.34
18 ass assp 1 -1 210.2 2.94 3.16 3.25
19 ch2s ch2sp 1 -1 188.3 1.32 1.52 1.86
20 si2h6 si2h6p 1 -1 181.9 2.98 3.40 2.86
21 cys cysp 1 -1 221.3 -0.07 0.69 0.70
22 phosphapyrrol phosphapyrrolp 1 -1 219.6 3.49 4.09 4.35
23 A Ap 1 -1 192.9 1.54 2.73 2.84
24 T Tp 1 -1 210.7 1.35 1.71 1.86
25 G Gp 1 -1 236.0 2.23 2.84 2.94
26 C Cp 1 -1 235.1 1.53 2.20 2.13
MD 1.68 2.04 2.14
MAD 1.90 2.22 2.28
RMSD 2.75 3.03 3.06