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Figure 16
Fourier synthesis of all-ED and all-ED Laplacian of CaB6 using Lan1D(2.75). Critical point evaluation with respect to ED Sn,tot(rc) (a) and ED Laplacian [{\nabla ^2}]Sn,tot(rc) (b) values obtained for different resolutions [sin(θ)/λ]max. Dashed horizontal lines indicate values obtained from the reference 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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