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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 N2O- (Nitrous oxide anion)
Species Name Level
N2O- Nitrous oxide anion HF/6-31G*
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n2oq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 1.1456 0.0349 0.0000 1
2 N 0.0000 0.4198 0.0000 2
3 O -1.0024 -0.3979 0.0000 3