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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 neutral)
Species Name Level
PF6 Hexafluorophosphate neutral HF/6-31G*
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pf6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P 0.0000 0.0000 0.1707 1
2 F 0.0000 1.2169 1.1166 2
3 F 0.0000 -1.2169 1.1166 3
4 F 1.5540 0.0000 0.0521 4
5 F -1.5540 0.0000 0.0521 5
6 F 0.0000 0.9279 -1.3109 6
7 F 0.0000 -0.9279 -1.3109 7