CHE Chemie; DAT Datenverarbeitung, Informatik; PHY Physik
Quellen der Daten:
Simulationen / simulations
Datentyp:
Tabellen / tables; Datenbanken / data bases
Methode der Datenerhebung:
Density Functional Theory: FHI-Aims, BLYP functional, "tight" (reorganization energy) and
"light extended" (couplings) computational settings
Beschreibung:
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.
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