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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 FClH+ (Chlorine fluoride, Cl-protonated)
Species Name Level
FClH+ Chlorine fluoride, Cl-protonated HF/6-31G*
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fclhq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 F 0.0474 1.0536 0.0000 1
2 Cl 0.0474 -0.5177 0.0000 2
3 H -1.2317 -0.6814 0.0000 3