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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 Na2CO3 (Sodium Carbonate)
Species Name Level
Na2CO3 Sodium Carbonate 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 O 0.0 0.0 0.0 2
3 O 0.0 0.0 -0.0 3
4 O 0.0 -0.0 -0.0 4
5 Na 0.0 0.0 0.0 5
6 Na 0.0 -0.0 0.0 6