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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 55
Choose the bonds for O3H+ (protonated ozone)
Species Name Level
O3H+ protonated ozone HF/6-31G*
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o3hq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 1.0893 0.1202 0.0000 1
2 O 0.0000 0.4614 0.0000 2
3 O -0.8723 -0.5666 0.0000 3
4 H -1.7358 -0.1199 0.0000 4