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III sites of 1-OH and 1-F an anisotropy attributable to spin-dipolar contributions, which is <20% of the anisotropy due to D / J mixing. We do not know the accuracy of this DFT calculated contribution and have therefore not made a correction to the D / J contributions.
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III sites of 1-OH and 1-F an anisotropy attributable to spin-dipolar contributions, which is <20% of the anisotropy due to D / J mixing. We do not know the accuracy of this DFT calculated contribution and have therefore not made a correction to the D / J contributions.
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59
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77956536301
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B distance upon reduction of the Fe OH III, is correctly reproduced.
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B distance upon reduction of the Fe OH III, is correctly reproduced.
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60
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77956500784
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B bond length is discussed in Supporting Information.
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B bond length is discussed in Supporting Information.
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61
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77956522069
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b = 1) is positive and larger in magnitude than in 1-OH and 1-F.
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b = 1) is positive and larger in magnitude than in 1-OH and 1-F.
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62
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0348110655
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65
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m.
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m.
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Kahn, O.1
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67
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77956553441
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For simplicity, we assume here that the ferromagnetic contributions from ?-π pathways are zero.
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For simplicity, we assume here that the ferromagnetic contributions from ?-π pathways are zero.
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