Table 2.

QTAIM properties (PBE0) for the M–E interaction in [C]=M=E ([C]=C(PH₂NSiH₃)₂; M=Ce, Th, U; E=C(CH₃)₂, NCH₃, O)^a

E	M	ρ BCP	H BCP	δ(M,E)
C(CH3)2	Ce	0.166	−0.093	1.56
	Th	0.146	−0.078	1.39
	U	0.156	−0.082	1.48
NCH3	Ce	0.195	−0.123	1.89
	Th	0.178	−0.110	1.63
	U	0.197	−0.125	1.80
O	Ce	0.284	−0.247	1.91
	Th	0.242	−0.202	1.68
	U	0.278	−0.242	1.87

^aρ_BCP is the bond critical point between the M and C/N/O centres, H_BCP is the total energy density at that bond critical point, and δ(M,E) is the delocalisation index between the M and C/N/O atomic basins