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Document type:
Forschungsdaten 
Responsible:
Oberhofer, Harald 
Authors:
Stuke, Annika; Kunkel, Christian; Golze, Dorothea; Todorović, Milica; Margraf, Johannes T.; Reuter, Karsten; Rinke, Patrick; Oberhofer, Harald; 
Author affiliation:
TUM 
Publisher:
TUM 
Title:
"OE62-dataset" of molecular orbital energies 
Time of production:
14.05.2019 
Subject area:
CHE Chemie; DAT Datenverarbeitung, Informatik; PHY Physik 
Resource type:
Simulationen / simulations 
Data type:
Tabellen / tables; Datenbanken / data bases 
Description:
This download contains a diverse benchmark spectroscopy dataset of around 62k large molecules extracted from organic crystals of the Cambridge Structural Database. Equilibrium molecular structures were obtained at the PBE level of density functional theory (DFT) for all contained molecules. Additionally, total energies and orbital eigenvalues are included, computed at the (i) PBE and PBE0 level of DFT for all molecules in vacuum, (ii) PBE0 level of DFT for a subset of around 31k molecules in wat...    »
 
Method of data assessment:
FHI-Aims: Density Functional Theory using PBE/PBE0 functional and “tight tier2” computational settings; G0W0@PBE0 using calculations using def2-family basis sets, see associated publication for full details. 
Technical remarks:
View and download (629.5 MB total, 9 files)
The data server also offers downloads with FTP
The data server also offers downloads with rsync (password m1507656):
rsync rsync://m1507656@dataserv.ub.tum.de/m1507656/ 
Language:
en 
Rights:
by-sa, http://creativecommons.org/licenses/by-sa/4.0