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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 HSiF (fluorosilylene)
Species Name Level
HSiF fluorosilylene HF/6-31G*
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hsif.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0627 -0.5928 0.0000 1
2 F 0.0627 1.0099 0.0000 2
3 H -1.4415 -0.7906 0.0000 3