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Accurate GW frontier orbital energies of 134 kilo molecules of the QM9 dataset.

dataset

posted on 2023-03-17, 09:05 authored by Artem Fediai, Patrick ReiserPatrick Reiser, Jorge Enrique Olivares Peña, Pascal Friederich, Wolfgang Wenzel

A dataset of HOMO/LUMO energies of the QM9 dataset computed at GW level of theory.

Funding

bwHPC and DFG, grant INST 40/575-1 FUGG

bwHPC and DFG, grant INST 35/1134-1 FUGG

ZIM project KK5139001APO

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Theoretical quantum chemistry

Keywords

material scientists Machine Learning (ML)physical chemistry mechanism GW method GW approximation levels density functional theory basis sets converge QM9 molecules

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