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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 NOH+ (O-protonated nitric oxide)
Species Name Level
NOH+ O-protonated nitric oxide HF/6-31G*
Select two atoms.
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nohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0555 -0.6814 0.0000 1
2 O 0.0555 0.4800 0.0000 2
3 H -0.8332 0.9298 0.0000 3