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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 0.0000 0.0000 0.8432 1
2 S 0.0000 1.6562 -0.3836 2
3 S 0.0000 -1.6562 -0.3836 3
4 H -1.3048 1.7500 -0.6083 4
5 H 1.3048 -1.7500 -0.6083 5