Exploring EPR Parameters of ¹⁸⁷Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment

Table 4

Hyperfine coupling constants, A_iso, in MHz, for three different functionals, in solution, and without relativistic effect.

Functionals	^1H	^17O	^187Re
M06L	3.433	15.789	0.006
PBE	2.068	2.558	0.017
PBE0	3.127	6.051	0.016
Exp [35]	—	—	38.000

The italic value is to call attention for the experimental value.