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Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Acta Cryst. (2008). A64, 465–475 (

[H-atom ADPs]ORTEP comparison of estimated H-atom APDs with neutron diffraction results for α-glycine
X-ray charge-density studies are increasingly being used to obtain quantitative information about chemical bonding and properties of molecules in the solid state. Most of these studies rely on accurate estimation of H-atom anisotropic displacement parameters (ADPs). Comparison of three different estimation approaches with each other and with neutron diffraction results demonstrated that all approaches are capable of giving accurate H-atom ADPs. Several benchmark systems were used to revise the web server, and the SHADE approach is recommended as a routine procedure.
Parthapratim Munshi, Anders Ø. Madsen, Mark A. Spackman, Sine Larsen and Riccardo Destro