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

Table 2

C₆H₆TiH₂ MOs composition (%). Orbital labels refer to Figure 5.

			d(Ti-H2) (Å)
		2.2 (↑/↓)	1.72 (↑↓)	1.17 (↑↓)
C6H6TiH2-6b1	1𝜎𝑢	22/44	48	59
	6b1-3d𝑥𝑧	55/42	41	33
C6H6TiH2-8a1	1𝜎𝑔	89/91	74	67
	101-4s	3/3	8	12
	9a1-3d𝑧2	1/1	8
	8a1-3d𝑥2−𝑦2			15