Table 5: Energy decomposition of the binding energy ( ) (kcal/mol) of the complexes of various guest species and Ti-T8 and the transition state connecting the complexes at the B3LYP/6-311+G(d) level.

 XsymΔ Δ Δ compΔ comp + ZPC

Exo He 0.0−0.2−0.2−0.1
Ne 0.0−0.3−0.3−0.2
Ar 0.00.00.00.0
Li+ /C117.4/11.8−56.9/−50.6−39.5/−38.8−38.1/−37.5
Na+ 11.7−33.9−22.2−21.6
K+ 7.9−19.9−12.0−11.8
  ClCs 35.9−93.6−57.7−57.4

Endo HeD4h0.16.66.77.5
NeD4h0.110.610.711.4
ArD4h1.443.745.146.0
Li+D2d/D4h31.9/27.7−45.9/−39.0−14.0/−11.3−12.3/−10.1
Na+ 16.3−6.69.710.1
K+D4h15.425.741.141.8
 ClD4h17.3−67.5−50.2−49.7

TSHe 2.027.329.331.1
Ne 10.247.057.258.1
Ar 39.4106.0145.4145.2
Li+Cs28.3−40.0−11.7−10.3
Na+ 22.215.637.839.1
K+ 45.693.7139.3139.1
FC1/C150.6/52.8−136.9/−131.6−86.3/−78.8−85.7/−77.9
Cl 59.0−32.226.826.1