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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 NF3- (Nitrogen trifluoride anion)
Species Name Level
NF3- Nitrogen trifluoride anion HF/6-31G*
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nf3q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.3797 0.0000 0.5784 1
2 F 0.7108 -1.0424 -0.1943 2
3 F 0.7098 1.0428 -0.1943 3
4 F -1.7159 -0.0004 -0.0613 4