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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 H2O (Water)
Species Name Level
H2O Water HF/6-31G*
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h2o.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 0.1147 1
2 H 0.0000 0.7540 -0.4588 2
3 H 0.0000 -0.7540 -0.4588 3