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.

X A-T8 of exo Relative energy Release energy A Exo TS Endo He Ti −0.1 0.0 31.2 7.6 23.6 Si −0.1 0.0 54.3 13.2 41.1 Ne Ti −0.2 0.0 58.3 11.6 46.7 Si −0.1 0.0 109.5 24.1 85.4 Ar Ti 0.0 0.0 145.2 46.0 99.2 Si 0.0 0.0 252.9 95.9 157.0 Li+ Ti −38.1 0.0 27.8 25.8 2.0 Si −46.3 0.0 35.0 28.0 7.0 Na+ Ti −21.6 0.0 60.7 31.7 29.0 Si −29.3 0.0 107.2 40.3 66.9 K+ Ti −11.8 0.0 150.9 53.6 97.3 Si −17.7 0.0 237.1 85.8 151.3 F− Ti −98.4 0.0 (0.0) 12.7/20.5 −3.2 (−7.6) 23.7 Si −58.6 0.0 65.9 −13.2 79.1 Cl− Ti −57.4 0.0 83.5 7.7 75.8 Si −14.3 0.0 90.6 42.1 48.5

aThe values are in parentheses.