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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 ScF3 (Scandium trifluoride)
Species Name Level
ScF3 Scandium trifluoride HF/6-31G*
Select two atoms.
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ScF3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Sc 0.0000 0.0000 0.0000 1
2 F 0.0000 1.8335 0.0000 2
3 F 1.5879 -0.9168 0.0000 3
4 F -1.5879 -0.9168 0.0000 4