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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 SiH3Br (bromosilane)
Species Name Level
SiH3Br bromosilane HF/6-31G*
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sih3br.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 0.0000 -1.4684 1
2 Br 0.0000 0.0000 0.7529 2
3 H 0.0000 1.3927 -1.9309 3
4 H 1.2062 -0.6964 -1.9309 4
5 H -1.2062 -0.6964 -1.9309 5