Dataset https://opensource.org/licenses/MIT Free

VipEA: Vertical Ionization Potentials and Electron Affinities Dataset

Name: VipEA: Vertical Ionization Potentials and Electron Affinities Dataset
License: https://opensource.org/licenses/MIT

Computational dataset of vertical ionization potentials (IP) and electron affinities (EA) for polymer copolymers. Generated using xTB calculations for graph-based molecular property prediction of polymeric materials. Contains data for over 10,000 copolymers with associated quantum chemical properties.

Version	1.0
Creator	Matteo Aldeghi

Keywords

ionization potentialelectron affinitypolymercopolymerquantum chemistryxTBmolecular property predictionmachine learningphotocatalysis

Citation

A graph representation of molecular ensembles for polymer property prediction