As seen in Table , across the THF systems the nh1nh1 ′ position consistently shows the lowest relative Table Relative energies of the one THF systems in kcal mol -1 . For each system the energy of the lowest energy system under that level of theory is subtracted from the system. energy, with the nh1 and ring system being the second and third lowest, respectively. There is a notable drop in relative energy with the addition of the D3BJ dispersion correction at the ring position, and it can be seen that single point energy calculations that account for correlation also predict a notable drop in relative energy for both the ring and nh1 positions. While the focus of this paper is on the high dipole moment of the MOI, it is of note that solute type and position do affect the calculated HOMO-LUMO energy gap, which is important for technologies such as photothermal therapy and polymer solar cells. Experimentally, the optical gap of the MOI was found to be 3.0 eV in THF, something not broadly agreeable with computations of the MOI infinitely separated from the solvent. Most systems similarly hold a HOMO-LUMO gap within 4.0±0.25 eV, with the notable exception of the cn2 and cn2cn2 ′ THF systems, in which the HOMO-LUMO gap drops significantly, as seen in Tables and. with one water molecule can be seen for the cn2 complex, though as seen in Table , this system has a low dissociation energy. Using the SMD model for water yields the highest dipole moment for the MOI at 16.58 debye, as expected from a highly polar solvent.