Table 2: Some geometrical parameters (Å and degrees) of X(Ti-T8) and X@(Ti-T8); X = He, Ne, Ar, Na+, K+, Cl at the B3LYP/6-311+G(d) level.

XX(Ti-T8) (exohedral complex)X@(Ti-T8) (endohedral complex)
sym (X-Sa) (X-Ti) (X-O)sym (X-Sa) (X-Ti) (X-O) <TiOTi <OTiO

Pure D4h1.7463.0232.950149.1109.1
He 4.2174.8854.396D4h1.7483.0282.950149.4108.9
Ne 3.5044.2843.782D4h1.7503.0312.954149.3109.0
Ar 5.2925.8385.365D4h1.7573.0432.975148.8109.3
Na+ 2.1193.2472.545 1.7163.0692.595154.9103.1
K+ 2.7693.6983.028D4h1.7903.1012.892157.2104.7
ClD4h1.7072.9593.053139.1113.7

aThe center of a D4 face.