Published May 20, 2020 | Version v1
Dataset Open

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

Creators

  • 1. CIRIMAT, Université de Toulouse, CNRS, France
  • 2. Warwick Centre for Predictive Modelling, Department of Physics and School of Engineering, University of Warwick, UK
  • 3. Department of Materials Science and Metallurgy, University of Cambridge, UK
  • 4. Department of Chemistry, University of Cambridge, UK

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.

Files

Dipolar_model.zip

Files (1.9 MB)

Name Size Download all
md5:043a50b1c54b7747bfb2e76b93288e1f
12.4 kB Preview Download
md5:f0e5c1087ce268182765def64fade23a
1.9 MB Preview Download
md5:acde1b3fcf7851c607970d2894734918
16.1 kB Preview Download

Additional details

Related works

Is supplement to
Preprint: arXiv:2001.08630 (arXiv)

Funding

Collaborative Computational Project in NMR Crystallography EP/M022501/1
UK Research and Innovation
Support for the UKCP consortium EP/P022561/1
UK Research and Innovation
Support for the UKCP consortium EP/P022596/1
UK Research and Innovation
SuPERPORES – Structure-performance relationships in porous carbons for energy storage 714581
European Commission