abstracts
research papers
Recent procedures for estimating anisotropic displacement parameters for H atoms are shown to be capable of giving excellent results for several benchmark systems. A revised and extended library of internal H-atom mean-square displacements is derived for use with Madsen's SHADE web server, resulting in improved agreement with benchmark results. The SHADE web server is recommended as a routine procedure for deriving estimates of H-atom anisotropic displacement parameters suitable for use in charge-density studies on molecular crystals.
abstracts