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
Key-value pairs
key |
description |
unit |
|---|---|---|
CAN_SMILES |
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 |
InChI |
|
KS_gap |
HOMO-LUMO gap (B3LYP) |
eV |
Name |
Name |
|
SMILES |
SMILES |
|
Unit |
Unit |
|
V_oc |
V_oc for PCBM acceptor |
V |
dip |
Dipole moment |
Debye |
fold |
fold |
|
rho |
Packing density |