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. 2020 May 27;11(24):6229–6235. doi: 10.1039/d0sc02388d

Table 3. Energies, electric dipole moments, dipole moment vectors, spin densities, Mülliken charges at the b3lyp/6-31G**levels for 1.

Spin state Free energy (eV) Dipole moment (Debye) Dipole moment vector Spin density (Fe) Mülliken charges (Fe)
b3lyp/6-31G** High spin (quintet) –12 449, 2.07 4.37 graphic file with name d0sc02388d-u1.jpg Inline graphic (3.66) 0.68
Low spin (singlet) –12 449, 2.58 9.51 graphic file with name d0sc02388d-u2.jpg (0.00) 0.44