Supporting Data for "Combining double-hybrid functionals with rSCAN yields solid-state 13C chemical shifts with sub-ppm accuracy"
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https://research.lancaster-university.uk/en/datasets/79952855-362b-43d9-8bf6-b437357bf507
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资源简介：
This dataset contains raw data used in the manuscript "Combining
double-hybrid functionals with rSCAN yields solid-state 13C chemical
shifts with sub-ppm accuracy". The dataset contains solid-state NMR
spectra, powder X-ray diffraction patterns, crystal structures used in the
analysis, and calculated chemical shifts and molecular extractions from
CASTEP and Gaussian density functional theory calculations. The data is in
various formats and can be viewed using proprietary and free software -
more details are given in the Readme file. This work forms part of an
undergraduate final year project carried out by the lead
author.Description
提供机构：
Lancaster University
创建时间：
2025-03-06
