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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 0.0000 0.0000 0.3242 1
2 F 0.0000 1.5261 -0.0841 2
3 F 1.3216 -0.7630 -0.0841 3
4 F -1.3216 -0.7630 -0.0841 4