III
.
G
.10.b.
Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)
Choose the bonds for NH3 (Ammonia)
Species
Name
Level
NH
3
Ammonia
HF/6-31G*
Select two atoms.
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atom number
atom type
x ()
y ()
z ()
Atom1
Atom2
atom number
1
N
0.0
0.0
0.0
1
2
H
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
X
0.0
0.0
0.0
5
