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On one occasion, the toluene sample (flame-sealed EPR tube) melted for a few seconds during transfer. Upon refreezing, microcrystals formed, which produced a multitude of single-crystal-type resonances down to at least g = 1; these resonances shifted when the sample tube was rotated in the EPR cavity. Thus, the feature at g = 8.6 belongs to a doublet that has g values extending to at least g = 1.
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37
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22544436235
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note
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i for the former case, would virtually yield indistinguishable results in magnetization studies. Such studies require levels of sample purity presently not attainable for 1.
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22544480150
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note
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II contribution, introducing energy terms depending on Racah parameter C. This issue has not been further analyzed here.
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-
-
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42
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22544469843
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note
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2 → yz} excitation energy are too large in both complexes but are within the error margin reported for TD-DFT excitation energies.
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43
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22544451085
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note
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The degeneracies referred to here are obtained without spin-orbit coupling.
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46
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