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0141769698
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3+ complex.
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0029274199
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14
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0141546391
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note
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2 plane and the x-axis coincides with the Fe-Fe vector.
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15
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0034645324
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Ghosh, A.1
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19
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0032507015
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Wilkinson, E. C.; Dong, Y. H.; Zang, Y.; Fujii, H.; Fraczkiewicz, R.; Fraczkiewicz, G.; Czernuszewicz, R. S.; Que, L. J. Am. Chem. Soc. 1998, 120, 955-962.
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20
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0141434664
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note
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Differences in spectral line widths could be simulated by addition of a nitrogen superhyperfine coupling term to the spin-Hamiltonian, although this was just as easily accounted for by field-dependent broadening, meaning that little information regarding the nature of nitrogen contributions to the SOMOs could be extracted from the data. For this reason, the spectra were fit using different line widths for each spectral resonance.
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21
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0141769697
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note
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-1.
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22
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0141546392
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note
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EPR spectra are insensitive to the sign of superhyperfine tensor values.
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23
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0001847114
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Baerends, E. J.; Ellis, D. E.; Ros, P. J. Chem. Phys. 1973, 2, 42.
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Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
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25
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0141769679
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note
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2* sets of orbitals to a member of the e set of orbitals.
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26
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0141434646
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note
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The (+) and (-) notation refers to relative phases of orbitals in the (x,y,z) molecular coordinate system. For the Fe-based orbitals, (+) also indicates gerade inversion symmetry, while (-) is ungerade.
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28
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0002572960
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Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York
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Bencini, A.; Gatteschi, D. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons: New York, 1999; Vol. 1, pp 93-160.
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Bencini, A.1
Gatteschi, D.2
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29
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0141769696
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note
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y are used for clarity of discussion.
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30
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0141434662
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note
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2* electronic transition energies are overestimated by calculation. The calculated value is 43% greater than the experimental for yz(-) → yz(+), while for xz(+) → xz(-) the calculated energy is 39% greater than experiment.
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31
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0141546375
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note
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2* transition energies, the poor correlation between calculated and experimental g-matrices prior to scaling, and overestimation of the oxygen superhyperfine tensor, in the unscaled BP86 DFT calculation. Each of these correlations improves upon covalency scaling.
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33
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0141657699
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note
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y are used for clarity of discussion.
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34
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0141546376
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note
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x values is small and is due to the assumptions described above for calculating the g-matrix.
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36
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0004161642
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John Wiley, Sons New York
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Zare, R. N. Angular Momentum; John Wiley & Sons: New York, 1988.
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0003968991
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Lever, A.B.P.2
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0010297377
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Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261-271.
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Ziegler, T.1
Rauk, A.2
Baerends, E.J.3
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