Table 2. Calculated Geometric, NBO, and QTAIM Properties of 1.

	1a (M = Rh)	1b (M = Ir)
M···H–C/Å	2.22	2.17
M···H–C/Å	3.10	3.04
∠M···H–C/deg	133.7	132.1
ΔE2(σCH→ML*)/kcal mol–1	11.83	18.68
ΔE2(ML→σ*CH)/kcal mol–1	7.15	7.13
occ σCH NBO	1.953	1.936
occ σ*CH NBO	0.023	0.027
ρ(M···H–C)	0.024	0.034
∇2ρ(M···H–C)	+0.083	+0.114
K(M···H–C)	+0.002	+0.001
DI(M···H–C)	0.114	0.130