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Figure 11
Resolution-dependent all-ED Laplacian distributions [{\nabla ^2}S_{n,{\rm{val}}}^\circ ({\bf{r}} )] in CaB6 from val-ED Laplacian synthesis [equation (20)[link]] for each resolution using method Lan1D. (a)–(c) employing exponent p = 1.0; (d)–(f) p = 2.75. The molecular graphs with b.c.p.'s (green), r.c.p.'s (blue), and c.c.p.'s (black) are shown; isolines are drawn at intervals of 0.05 e− bohr−5. Note that the topology of (d) is substantially different from all the other ones: there is an NNM at the octahedron centre, and b.c.p.-BBendo and r.c.p.-B3 are missing.

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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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