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Figure 8
Theoretical deformation density according to (a) the Hartree–Fock method and (b) the DFT/GGA method. In both cases the calculated EDD was transformed into structure factors, which in turn were subjected to a Hansen–Coppens refinement with contracted H atoms. The resulting multipole densities, obtained in the same way as in Fig. 5[link], are displayed. Contours are as in Fig. 5[link].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 55| Part 1| February 1999| Pages 45-54
doi:10.1107/S0108768198005746
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