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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 NH3OH+ (N-protonated hydroxylamine)
Species Name Level
NH3OH+ N-protonated hydroxylamine HF/6-31G*
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nh3ohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0421 -0.6132 0.0000 1
2 O 0.0421 0.7609 0.0000 2
3 H -0.8649 1.0679 0.0000 3
4 H 1.0202 -0.8780 0.0000 4
5 H -0.3937 -0.9922 0.8335 5
6 H -0.3937 -0.9922 -0.8335 6