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Figure 5
Urea with experimental X-ray data: (A) GoF2 as a function of [{\lambda _{\rm J}}], (B) orbital-averaged XRW xc potentials extracted for [{\lambda _{\rm J}}] = 0.0 (Slater potential) represented as a heat map, (C) orbital-averaged XRW xc potentials extracted for [{\lambda _{\rm J}}] = 0.0 (Slater potential) represented with isolines, (D) orbital-averaged XRW xc potentials extracted for [{\lambda _{\rm J}}] = 0.121 represented as a heat map, and (E) orbital-averaged XRW xc potentials extracted for [{\lambda _{\rm J}}] = 0.121 represented with isolines. Both in the heat maps and in the graphs with isolines, the xc potentials are represented in the plane of the urea molecule in its in-crystal geometry. In the heat maps, the values of the potentials are in Hartree (Eh), and the values lower than or equal to −4.0 Eh are depicted in dark blue. In the graphs with isolines, the isocontours range from −4.0 Eh to −0.25 Eh with steps of 0.25 Eh.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 58| Part 4| August 2025| Pages 1106-1121
https://doi.org/10.1107/S1600576725004765
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