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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 MgF2 (Magnesium fluoride)
Species Name Level
MgF2 Magnesium fluoride HF/6-31G*
Select two atoms.
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atom number atom type x () y () z () Atom1 Atom2 atom number
1 Mg 0.0 0.0 0.0 1
2 F 0.0 0.0 0.0 2
3 F 0.0 0.0 0.0 3