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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 HNNO+ (Nitrous oxide, N-protonated)
Species Name Level
HNNO+ Nitrous oxide, N-protonated HF/6-31G*
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hnnoq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.7191 0.8605 0.0000 1
2 N 0.0000 0.0089 0.0000 2
3 O 0.6755 -0.9828 0.0000 3
4 H -0.3697 1.7766 0.0000 4