Crystal Structure Prediction (CSP) datasets of homochiral and racemic TCC1-3 crystals
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下载链接：
http://eprints.soton.ac.uk/399193/
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资源简介：
Zip file containing:
1) Six cif files with the sets of predicted crystal structures for homochiral (-R) and racemic (-R/-S) TCC1-3 systems: TCC1R_CSP.cif, TCC1RS_CSP.cif, TCC2R_CSP.cif TCC2RS_CSP.cif, TCC3R_CSP.cif and TCC3RS_CSP.cif.
2) Six text files with a summary of structural and energetic properties for each set set of predicted crystal structures for homochiral (-R) and racemic (-R/-S) TCC1-3 systems: TCC1R_CSP.txt, TCC1RS_CSP.txt, TCC2R_CSP.txt TCC2RS_CSP.txt, TCC3R_CSP.txt and TCC3RS_CSP.txt.
3) A text file (Match_to_experimental_structures.txt) with the name of predicted crystal structures matching the experimentally observed crystal structure.
提供机构：
University of Southampton
创建时间：
2016-10-21
