Table 6: Energy decomposition of the binding energy ( ) (kcal/mol) of the complexes of F and Ti-T8 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.

IsomerSym + ZPC

F+Ti-T8(a) AxialC135.9
−135.1
−99.1
−98.4
0.0 [0.0]
(b) EquatorialCs
55.6
−150.6
−95.0
−94.8
3.6
(c) Neighbor bridgeC156.3
−151.4
−95.1
−93.7
4.7
(d) Diagonal bridgeC2v63.9
−149.5
−85.6
−84.7
13.7
(e) EndoC123.2
−125.3
−102.1
−101.6
−3.2 [−7.6]

aThe values in italics are in square brackets.