III
.
G
.10.b.
Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)
Choose the bonds for C2H6 (Ethane)
Species
Name
Level
C
2
H
6
Ethane
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
H
0.0
0.0
0.0
3
4
H
0.0
0.0
0.0
4
5
H
0.0
0.0
0.0
5
6
H
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
