Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds

ÖH Omar, T Nematiaram, A Troisi, D Padula
Scientific Data volume 9, Article number: 54 (2022) 
Science Published: (Jan/2025)
DOI: https://www.nature.com/articles/s41597-022-01142-7
Abstract:

We present a data set of 48182 organic semiconductors, constituted of molecules that were prepared with a documented synthetic pathway and are stable in solid state. We based our search on the Cambridge Structural Database, from which we selected semiconductors with a computational funnel procedure. For each entry we provide a set of electronic properties relevant for organic materials research, and the electronic wavefunction for further calculations and/or analyses. This data set has …