Table 6:
Energy decomposition of the binding energy (
) (kcal/mol) of the complexes of F
−
and Ti-T
8
and the energies relative to “axial” (
) in each system based on the B3LYP/6-311+G(d)+ZPC and MP2/6-311+G(d)//B3LYP/6-311+G(d)
a
energies.
Isomer
Sym
+ ZPC
F
−
+Ti-T
8
(a) Axial
C
1
35.9
−135.1
−99.1
−98.4
0.0 [
0.0
]
(b) Equatorial
Cs
55.6
−150.6
−95.0
−94.8
3.6
(c) Neighbor bridge
C
1
56.3
−151.4
−95.1
−93.7
4.7
(d) Diagonal bridge
C
2v
63.9
−149.5
−85.6
−84.7
13.7
(e) Endo
C
1
23.2
−125.3
−102.1
−101.6
−3.2 [−
7.6
]
a
The values in italics are in square brackets.