Table 7: The energetics (kcal/mol) of the encapsulation of X (X = He, Ne, Ar, Li+, Na+, K+, F, and Cl) into A-T8 (A = Si and Ti) at the B3LYP/6-311+G (d)+ZPC and MP2/6-311+G(d)a levels on the B3LYP/6-311+G(d) optimized geometries.

XA-T8 of exoRelative energyRelease energy
AExo TSEndo

HeTi−0.10.031.27.623.6
Si−0.10.054.313.241.1

NeTi−0.20.058.311.646.7
Si−0.10.0109.524.185.4

ArTi0.00.0145.246.099.2
Si0.00.0252.995.9157.0

Li+Ti−38.10.027.825.82.0
Si−46.30.035.028.07.0

Na+Ti−21.60.060.731.729.0
Si−29.30.0107.240.366.9

K+Ti−11.80.0150.953.697.3
Si−17.70.0237.185.8151.3

FTi−98.40.0 (0.0)12.7/20.5−3.2 (−7.6)23.7
Si−58.60.065.9−13.279.1

ClTi−57.40.083.57.775.8
Si−14.30.090.642.148.5

aThe values are in parentheses.