Table 3.

Correlation (R²) between QTAIM and NLMO properties (PBE0) of the M–E interaction in [C]=M=E ([C]=C(PH₂NSiH₃)₂; M=Ce, Th, U; E=C(CH₃)₂, NCH₃, O)^a

Variables		R 2
		C(CH3)2	NCH3	O
Total M character in σ bonding M-E NLMO (%)	vs ρBCP	0.941	0.967	0.950
	vs HBCP	0.773	0.956	0.943
	vs δ(M,E)	0.956	0.933	0.918
Total M f orbital character in σ bonding M-E NLMO (%)	vs ρBCP	0.937	0.967	0.953
	vs HBCP	0.766	0.976	0.965
	vs δ(M,E)	0.953	0.657	0.939

^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