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

Table 3

Hyperfine coupling constants, A_iso, in MHz, for three different functionals, in the gas phase and solution, using the relativistic effect (SARC-ZORA-TZVP for Re, TZVP for all other atoms, and ZORA in the Hamiltonian).

Functionals		^1H	^17O	^187Re
M06L	Gas phase	2.937	2.528	96.658
	Solution	2.656	1.445	36.311
PBE	Gas phase	1.694	1.171	51.851
	Solution	1.588	0.629	24.903
PBE0	Gas phase	1.956	0.669	9.560
	Solution	1.947	0.586	9.195
Exp [35]	—	—	—	38.000

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