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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 H3Se+ (Hydrogen Selenide, protonated)
Species Name Level
H3Se+ Hydrogen Selenide, protonated HF/6-31G*
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h3seq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Se 0.0000 0.0000 0.0649 1
2 H 0.0000 1.2337 -0.7354 2
3 H 1.0684 -0.6168 -0.7354 3
4 H -1.0684 -0.6168 -0.7354 4