Screening data for: "Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules"
DOI: 10.14469/hpc/7858 Metadata
Created: 2021-02-01 13:40
Last modified: 2021-03-25 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
This dataset is based on the work described in our recent publication: "Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules" arXiv: Schmidt, Julia A.; Weatherby, Joseph A.; Sugden, Isaac; Santana-Bonilla, Alejandro; Salerno, Francesco; Fuchter, Matthew; et al. (2020): Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12451943.v1 The dataset contains the cartesian coordinates of ~1300 different helicene pairs at their respective minimum GFN-xTB energy distances. The separation of the molecule pairs are listed in MinDist.csv. For each molecule pair the hole and electronic transfer integrals are given in Js.csv. For each single molecule the inner-sphere hole and electronic reorganisation energies are given in InnerReorg.csv. The data was additionally used to predict the inner-sphere reorganisation energies using machine-learning regression techniques.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| dimer_xyz.zip | 0 | application/zip | Cartesian coordinates (xyz) of [6]helicene pairs |
| dimer_xyz.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for dimer_xyz.zip |
| MinDist.csv | 0 | text/csv | GFN-xTB lowest-energy separations |
| Js.csv | 0 | text/csv | Transfer integrals |
| InnerReorg.csv | 0 | text/csv | Inner-sphere reorganisation energies |
| Js.csv | 57KB | text/csv | Transfer Integrals |
| MinDist.csv | 30KB | text/csv | GFN-xTB lowest-energy separations |
| InnerReorg.csv | 65KB | text/csv | Inner-sphere reorganisation energies |
| dimer_xyz.zip | 1MB | application/zip | Cartesian coordinates (xyz) of [6]helicene pairs |
| dimer_xyz.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for dimer_xyz.zip |
| CSP.zip | 814KB | application/zip | CSP lowest-energy crystals |
| CSP.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for CSP.zip |