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III.G.10.b.

Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)

Choose the bonds for CH2BrCH2Br (Ethane, 1,2-dibromo-)
Species Name Level
CH2BrCH2Br Ethane, 1,2-dibromo- HF/6-31G*
Select two atoms.
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atom number atom type x () y () z () Atom1 Atom2 atom number
1 C 0.0 0.0 0.0 1
2 C -0.0 -0.0 0.0 2
3 Br -0.0 0.0 0.0 3
4 Br 0.0 -0.0 0.0 4
5 H 0.0 0.0 0.0 5
6 H 0.0 0.0 -0.0 6
7 H -0.0 -0.0 0.0 7
8 H -0.0 -0.0 -0.0 8