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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 C6H8 (trans-2,3,4-Hexatriene)
Species Name Level
C6H8 trans-2,3,4-Hexatriene 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 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
11 H -0.0 0.0 0.0 11
12 H -0.0 0.0 -0.0 12
13 H 0.0 -0.0 0.0 13
14 H 0.0 -0.0 -0.0 14