Database of Organic donor-acceptor molecules

The data

Key-value pairs

key description unit
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
KS_gap HOMO-LUMO gap (B3LYP) eV
Unit Unit  
V_oc V_oc for PCBM acceptor V
dip Dipole moment Debye
rho Packing density