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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 CHBrCl2 (Methane, bromodichloro-)
Species Name Level
CHBrCl2 Methane, bromodichloro- 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 H -0.0 0.0 0.0 2
3 Br 0.0 0.0 0.0 3
4 Cl -0.0 -0.0 0.0 4
5 Cl -0.0 -0.0 -0.0 5