Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons" (Q6703847)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons" |
Dataset published at Zenodo repository. |
Statements
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.
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20 May 2020
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