Table 3: Some geometrical parameters (Å and degrees) of the D4 face where the insertion takes place in the transition structure connecting X(Ti-T8) and X@(Ti-T8); X = He, Ne, Ar, Na+, K+, Cl at the B3LYP/6-311+G(d) level.

Xsym (X-Ti) (X-O) (Ti-O) <TiOTi <OTiO

Pure D4h2.4682.1141.811149.1109.1
He 2.5032.1601.833148.4112.7
Ne 2.5102.2671.860143.5119.0
Ar 2.5532.4311.924138.7126.5
Na+ 2.6292.1071.889159.6103.5
K+ 2.6762.2991.951150.7112.7
Cl 2.4402.5071.906129.5136.7