III
.
G
.10.b.
Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)
Choose the bonds for CBr2F2 (Methane, dibromodifluoro-)
Species
Name
Level
CBr
2
F
2
Methane, dibromodifluoro-
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
Br
0.0
0.0
0.0
2
3
Br
0.0
0.0
0.0
3
4
F
0.0
0.0
0.0
4
5
F
0.0
0.0
0.0
5
