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

Table 1

C₆H₆TiH₂ MOs energies (eV). Orbital labels refer to Figure 5.

		d(Ti-H2) (Å)
	2.2 (↑/↓)	1.72 (↑↓)	1.17 (↑↓)
C6H6TiH2-6b1	−2.71/−1.55	−3.85	−5.64
C6H6TiH2-8a1	−11.50/−11.28	−6.53	−5.94