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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 HSSSH (trisulfane)
Species Name Level
HSSSH trisulfane HF/6-31G*
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hsssh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S -0.0524 0.8394 0.0000 1
2 S -0.0524 -0.3864 1.6567 2
3 S -0.0524 -0.3864 -1.6567 3
4 H 1.2585 -0.5316 1.8089 4
5 H 1.2585 -0.5316 -1.8089 5