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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 C2H4CO3 (Ethylene carbonate)
Species Name Level
C2H4CO3 Ethylene 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 C 0.0 0.0 -0.0 5
6 C 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
9 H 0.0 -0.0 -0.0 9
10 H -0.0 -0.0 -0.0 10