Database of Organic donor-acceptor molecules ¶

This database contains the Kohn-Sham (B3LYP) HOMO, LUMO, HOMO-LUMO gap, singlet-triplet gap of organic donor-acceptor molecules. The database also contains tight-binding extrapolated HOMO-LUMO gap for polymers and Voc for PCBM blended solar cell with the corresponding molecule.

The data ¶

Download database: solar.db
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Key-value pairs ¶

key	description	unit
`rho`	Packing density
`dip`	Dipole moment	Debye
`KS_gap`	HOMO-LUMO gap (B3LYP)	eV
`E_homo`	HOMO (B3LYP)	eV
`E_lumo`	LUMO (B3LYP)	eV
`E_gap`	Tight-binding gap extrapolated	eV
`E_opt`	Optical gap (singlet-triplet gap)	eV
`Unit`	Unit
`E_homo_TB`	HOMO (Tight-binding)	eV
`E_lumo_TB`	LUMO (Tight-binding)	eV
`D_homo`	Dimer-monomer HOMO difference (B3LYP)	eV
`D_lumo`	Dimer-monomer LUMO difference (B3LYP)	eV
`Energy`	GS Energy	eV
`V_oc`	V_oc for PCBM acceptor	V