Table 2. Selected Results^a from the QTAIM Analysis of CASSCF Wave Functions of the M(DOTA)(H₂O)⁻ Complexes.

M3+	qM	CT1	CT2	DI1	DI2	DI3	ρ(M–O)	∇2ρ(M–O)
Ac	2.54	0.44	0.02	0.25	0.15	0.13	0.048	0.19
U	2.46	0.51	0.03	0.26	0.17	0.14	0.051	0.21
Np	2.45	0.52	0.03	0.26	0.17	0.14	0.051	0.22
Pu	2.43	0.54	0.03	0.26	0.17	0.14	0.052	0.23
Am	2.42	0.55	0.03	0.26	0.17	0.14	0.052	0.24
Cm	2.42	0.55	0.03	0.26	0.17	0.14	0.053	0.25
Cf	2.39	0.58	0.03	0.26	0.17	0.14	0.053	0.24
La	2.48	0.50	0.02	0.25	0.15	0.13	0.050	0.19
Lu	2.45	0.52	0.03	0.23	0.14	0.10	0.055	0.29

^aBader charge of M (q_M, e); charge transfer to M from DOTA (CT₁, e) and from H₂O (CT₂, e); delocalization indices between M–O_DOTA (DI₁, e), M – O_H2O (DI₂, e), and M–N_DOTA (CT₃, e), the ones with DOTA were averaged because of the C₂ symmetry. Averaged electron density (ρ, au) and Laplacian of this electron density (∇²ρ, au) at the bond critical points of the M–O_DOTA interactions. Additional topological data are given in Table S3.