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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for H3O2+ (hydrogen peroxide, protonated)
Species Name Level
H3O2+ hydrogen peroxide, protonated HF/6-31G*
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h3o2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -0.0012 0.7629 0.0000 1
2 O -0.0012 -0.6468 0.0000 2
3 H 0.9450 0.9517 0.0000 3
4 H -0.4631 -0.9401 0.8019 4
5 H -0.4631 -0.9401 -0.8019 5