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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 PF6- (Hexafluorophosphate ion)
Species Name Level
PF6- Hexafluorophosphate ion HF/6-31G*
Select two atoms.
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pf6q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P 0.0000 0.0000 0.0000 1
2 F 0.0000 0.0000 1.6057 2
3 F 0.0000 1.6057 0.0000 3
4 F 1.6057 0.0000 0.0000 4
5 F 0.0000 -1.6057 0.0000 5
6 F -1.6057 0.0000 0.0000 6
7 F 0.0000 0.0000 -1.6057 7