Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance
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下载链接：
https://www.repository.cam.ac.uk/handle/1810/285709
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资源简介：
This dataset contains macromodel conformational search input and output files, Gaussian DFT and GIAO calculation input and output files, as well as NMR description files for DP4 analysis.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2018-11-14
