It is seen that the highest dipole moment is achieved for the nh1nh1 ′ structure, actually superseding the SMD model for THF. Of all the singly solvated systems, the THF nh1nh1 ′ system predicts the highest dipole moment, as well as the highest dissociation energy, as seen in Table . The nh1 complex also shows a high dipole moment with THF as the solvent, though the cn2cn2 ′ position holds the second largest dipole moment among the singly solvated THF systems. The only complex where the addition of a solvent consistently decreases the dipole moment of the MOI relative to the MOI in gas phase is at the ring position (Figure .e).