Table 4: The B3LYP/6-311+G(d)+ZPC relative energy (kcal/mol) of the exohedral (X(Ti-T8)) and endohedral (X@(Ti-T8)) complexes (X = He, Ne, Ar, Li+, Na+, K+, and Cl) and the transition state (TS) connecting them and the release energy ( ) of X from the endohedral complex.

XX(Ti-T8)TSX@(Ti-T8)Release

He0.031.27.623.6
Ne0.058.311.646.7
Ar0.0145.246.099.2
Li+0.027.825.82.0
Na+0.060.731.729.0
K+0.0150.953.697.3
Cl0.083.57.775.8