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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 CCl3CHO (trichloroacetaldehyde)
Species Name Level
CCl3CHO trichloroacetaldehyde 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 O 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
6 Cl 0.0 0.0 0.0 6
7 H 0.0 0.0 0.0 7