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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 BF3- (Borane, trifluoro- anion)
Species Name Level
BF3- Borane, trifluoro- anion HF/6-31G*
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bf3q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 B 0.0000 0.0000 0.4040 1
2 F 0.0000 1.3233 -0.0748 2
3 F 1.1460 -0.6616 -0.0748 3
4 F -1.1460 -0.6616 -0.0748 4