
Keywords: CoA، کوآنزیم A; Cbl, cobalamin; Cbi, cobinamide; Ado, 5′-deoxyadenosyl; ATP, adenosine triphosphate; bpy, 2,2′-bipyridine; CASPT2, complete active space perturbation theory; CASSCF, complete active space self-consistent field; CoA, coenzyme A; DDT, 1,1-bis(4-chlorophenyl