Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium

Table 3

Compositions of the MOs involved in the H₂ donation/backdonation bonding mechanism for the adsorption of two H₂ molecules on the C₆H₆Ti complex.

C6H6TiH2-H2	C6H6Ti-2H2
6a1	3b1
83% H2-1𝜎𝑔	91% H2-1𝜎𝑔 (x2)
7% C6H6TiH2-10a1	6% C6H6Ti-6b1
6b1	6a1
87% C6H6TiH2-6b1	85% H2-1𝜎𝑔 (x2)
10% H2-1𝜎𝑢	4% C6H6Ti-6a1
	3b2
	88% C6H6Ti-3a2
	10% H2-1𝜎𝑢 (x2)