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Figure 3
Spin-resolved electron densities. Left: (a) Experimental spin up (majority) and (c) experimental spin down (minority) valence electron densities from joint refinement of the spin-split model. Right: (b) Theoretical spin up (majority) and (d) theoretical spin down (minority) valence electron densities from ab initio quantum computation. The density distributions are represented in the Cu—N1—O1 plane (contours 0.01 × 2n e Å−3 (n = 0–12)).

IUCrJ
Volume 1| Part 3| April 2014| Pages 194-199
ISSN: 2052-2525
doi:10.1107/S2052252514007283