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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 NF3H+ (protonated nitrogen trifluoride)
Species Name Level
NF3H+ protonated nitrogen trifluoride HF/6-31G*
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nf3hq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 0.3121 1
2 H 0.0000 0.0000 1.3353 2
3 F 0.0000 1.2107 -0.1304 3
4 F 1.0485 -0.6053 -0.1304 4
5 F -1.0485 -0.6053 -0.1304 5