Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"

Name: Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"
Creator: Warwick Centre for Predictive Modelling, Department of Physics and School of Engineering, University of Warwick, UK; Department of Chemistry, University of Cambridge, UK; CIRIMAT, Université de Toulouse, CNRS, France; Department of Materials Science and Metallurgy, University of Cambridge, UK
Published: 2020-05-20T00:00:00+08:00

Zenodo2020-05-20 更新2026-04-07 收录

多环芳烃NICS预测

计算化学芳香性

数据链接：

https://zenodo.org/record/3676904 数据链接链接失效反馈

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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.

提供机构：

Warwick Centre for Predictive Modelling, Department of Physics and School of Engineering, University of Warwick, UK; Department of Chemistry, University of Cambridge, UK; CIRIMAT, Université de Toulouse, CNRS, France; Department of Materials Science and Metallurgy, University of Cambridge, UK

创建时间：

2020-05-20