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Figure 7
Two- and three-dimensional plots (upper and lower panels, respectively) of the spin density difference ρs(XR − UDKH2) − ρs(UDKH2) [UDKH2 stands for unrestricted second-order Douglas–Kroll–Hess] showing the effects of the wavefunction fitting for the iron coordination compound [Fe(salpet)Cl]. The isovalues for the two-dimensional plot are given in atomic units. The isovalue for the three-dimensional plot is set to 0.01 a.u. Adapted and reproduced with permission of the International Union of Crystallography from Hudák et al. (2010BB147).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 4| August 2024| Pages 249-274
https://doi.org/10.1107/S2052520624003421
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