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A major update of the SHADE server ( ) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation-libration-screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.

Supporting information


Text file
Cif file containing all H ADP models mentioned in the paper (no effort has been made to make these files pass the cifcheck routine).


Portable Document Format (PDF) file
Tables and figures showing comparison of hydrogen ADPs for the test systems with models from neutron diffraction studies.

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