Table 2. Optimized Distances (Å) of [NpO₂(H₂O)₅]⁺, [PuO₂(H₂O)₅]⁺, and [UO₂(H₂O)₅]²⁺ Obtained via Different QM Methods.

	[PuO2(H2O)5]+		[NpO2(H2O)5]+		[UO2(H2O)5]2+
method	Pu–Oyl	Pu–OI	Np–Oyl	Np–OI	U–Oyl	U–OI
HF	1.77	2.53	1.78	2.54	1.74	2.40
CASSCF(n,10)	1.74	2.63	1.76	2.64
NEVPT2(n,10)	1.81	2.51	1.83	2.52
MP2	1.78	2.42	1.80	2.48	1.78	2.45
B3LYP	1.78	2.55	1.79	2.55