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

DOI10.5281/zenodo.3676905Zenodo3676905MaRDI QIDQ6703847FDOQ6703847

Dataset published at Zenodo repository.

Alexander C. Forse, Céline Merlet, Dimitrios Kilymis, Albert P. Bartók, Chris J. Pickard

Publication date: 20 May 2020

Copyright license: Creative Commons Attribution 4.0 International

Description

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.

This page was built for dataset: Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"