Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"
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下载链接：
https://zenodo.org/record/3676904
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资源简介：
Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript.
创建时间：
2021-01-14
