Topology of electron distribution (N–O bond) for free molecule of trimethylamine-N-oxide.

Method	ρ(r), e bohr−3	∇2ρ(r), e bohr−5	G(r), hartree bohr−3	V(r), hartree bohr−3	E(r), hartree bohr−3	μ, D	Ω O, e	Ω N, e
B3LYP/DGDZVP (this paper)	0.335	−0.124	0.231	−0.500	−0.269	4.85	−0.701	−0.43
B3LYP/6-311+G* (ref. 62)	0.349	−0.293	—	—	−0.305	5.05	−0.70	−0.43
MP2/6-311+G* (ref. 62)	0.353	−0.326	—	—	−0.332	5.26	−0.74	−0.48
PBE0/aug-cc-pVQZ63	0.367	−0.28	0.21	−0.48	−0.27	—	−0.74	−0.43