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Responsible:
Oberhofer, Harald 
Authors:
Kunkel, Christian; Schober, Christoph; Oberhofer, Harald; Reuter, Karsten 
Author affiliation:
TUM 
Publisher:
TUM 
Title:
A Chemical Space Network for Organic Electronics 
Time of production:
22.12.2018 
Subject area:
CHE Chemie; DAT Datenverarbeitung, Informatik; PHY Physik 
Resource type:
Simulationen / simulations 
Data type:
Tabellen / tables; Datenbanken / data bases 
Description:
This database contains the main charge transfer descriptors---the electronic coupling Hab and the reorganization energy lambda---for 9.244 organic crystals. It is a subset of the 64k-dataset (cf. J. Phys. Chem. Lett., 2016, 7 (19), pp 3973–3977) selected for their molecular (Bemis-Murcko) scaffolds such that each scaffold appears in at least 10 unique molecular crystals for later statistical analysis. 
Method of data assessment:
Density Functional Theory: FHI-Aims, BLYP functional, "tight" (reorganization energy) and "light extended" (couplings) computational settings 
Language:
de 
Rights:
by, http://creativecommons.org/licenses/by/4.0