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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 NH3BF3 (Amminetrifluoroboron)
Species Name Level
NH3BF3 Amminetrifluoroboron HF/6-31G*
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nh3bf3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 1.4699 1
2 B 0.0000 0.0000 -0.2236 2
3 F 0.0000 1.3165 -0.5423 3
4 F 1.1401 -0.6582 -0.5423 4
5 F -1.1401 -0.6582 -0.5423 5
6 H 0.0000 -0.9410 1.8231 6
7 H 0.8149 0.4705 1.8231 7
8 H -0.8149 0.4705 1.8231 8