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Figure 15
Fourier synthesis of all-ED Sn,tot(r) for CaB6 using method Lan1D with exponents p = 2.25, 2.50, 2.75, 3.0 and comparison with val-ED synthesis [S_{n,{\rm{val}}}^\circ ({\bf{r}} )] (black lines) with Lan1D(1.0); (a) QTAIM effective charges Qeff(Ca), and (b) associated atomic volumes of the Ca atom; dashed horizontal lines indicate values obtained from the reference ED from DFT calculation.

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ISSN: 2053-2733
Volume 79| Part 3| May 2023| Pages 246-272
https://doi.org/10.1107/S2053273323002644
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