Cambridge Structural Database continued

Structural data are stored in, and can be accessed from, three primary databases which are continually updated. Data for organic and metal-organic compounds and boranes are compiled by the Cambridge Structural Database (www.ccdc. cam.ac.uk), while crystallographic data for purely inorganic compounds (e.g. metal and non-metal halides and oxides) are deposited in the Inorganic Crystal Structure Database (www.fiz-karlsruhe.de). Structural data for biological macromolecules are collected in the Protein Data Bank (www.rcsb.org/pdb). 

FJ clusters (in FJ units, or as a model for specified rare-gas atom clusters) continue to be used as a benchmark system for verification and tuning in method development. With the work of Romero et al. [52], there are now proposed global minimum structures and energies available on the internet [53], up to n=309. This considerably extends the Cambridge cluster database [54], but the main body of data comes from EA work that used the known FJ lattices (icosahedral, decahedral, and face-centered cubic) as the input. This is obviously dangerous,... 

Improvements in the accuracy of simulations of structure will also undoubtedly stem from the continued evolution of efficient collection, database construction, and analysis of crystal structural information. The Cambridge Crystallographic Database (Allen et al., 1991), for example, presently contains more than 100 000 crystal structures. There is a wealth of information contained within such a compendium and a steady stream of publications appear based on such analyses. 

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