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

Key-value pairs

key

description

unit

CAN_SMILES

D_homo

Dimer-monomer HOMO difference (B3LYP)

eV

D_lumo

Dimer-monomer LUMO difference (B3LYP)

eV

DeltaU

DeltaU

eV

E_gap

Tight-binding gap extrapolated

eV

E_homo

HOMO (B3LYP)

eV

E_homo_TB

HOMO (Tight-binding)

eV

E_lumo

LUMO (B3LYP)

eV

E_lumo_TB

LUMO (Tight-binding)

eV

E_opt

Optical gap (singlet-triplet gap)

eV

Energy

GS Energy

eV

InChI

KS_gap

HOMO-LUMO gap (B3LYP)

eV

Name

SMILES

Unit

Unit

V_oc

V_oc for PCBM acceptor

V

dip

Dipole moment

Debye

fold

rho

Packing density