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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 55
Choose the bonds for CS2- (Carbon disulfide anion)
Species Name Level
CS2- Carbon disulfide anion HF/6-31G*
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cs2q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.4248 1
2 S 0.0000 1.5617 -0.0796 2
3 S 0.0000 -1.5617 -0.0796 3