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Figure 7
[Gd(n-Pr-BTP)3](OTf)3 experimental spectrum compared with Gd(H-BTP)3 spectra calculated with FEFF and FDMNES for DFT optimized structures with symmetry restrictions (structure 1), without symmetry restrictions (structure 2) and without symmetry restrictions and a solvation sphere (structure 3).

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 29| Part 1| January 2022| Pages 53-66
https://doi.org/10.1107/S1600577521012091
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