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The resulting radius is naturally dependent on the choice of the calculational method. The HF/6-31G** calculation gives a value of 1.524 Å, whereas the present DFT (B3LYP/6-31G**) gives 1.636 Å.
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The resulting radius is naturally dependent on the choice of the calculational method. The HF/6-31G** calculation gives a value of 1.524 Å, whereas the present DFT (B3LYP/6-31G**) gives 1.636 Å.
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Energetics in an isolated cation is determined by the exchange interaction in accordance with the spin multiplicity. Figure 3 gives an energy difference of 29.6 kcal/mol between Fes2+ and Fe T2+ and of 41.7 kcal/mol between FeT 2+ and FeQ2, Table 2 indicates that the corresponding differences in DφT are 5.6 kcal/mol (between DφT/S and DφT/T) and 25.3 kcal/mol between DφT/T and DφT/Q, These values are different from those for an isolated Fe2+ cation, because the CT from the naked π orbitals to these π-d MOs changes the original exchange interaction
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2+ cation, because the CT from the naked π orbitals to these π-d MOs changes the original exchange interaction.
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