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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 H2S2 (Disulfane)
Species Name Level
H2S2 Disulfane HF/6-31G*
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h2s2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 1.0316 -0.0546 1
2 S 0.0000 -1.0316 -0.0546 2
3 H 0.9252 1.2420 0.8732 3
4 H -0.9252 -1.2420 0.8732 4