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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 C4H6O2 (Crotonic Acid)
Species Name Level
C4H6O2 Crotonic Acid 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 C 0.0 0.0 0.0 3
4 C 0.0 0.0 0.0 4
5 O 0.0 0.0 0.0 5
6 O 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
11 H 0.0 0.0 0.0 11
12 H 0.0 0.0 0.0 12