Formula S3C21N4FH19
Reduced formula S3C21N4FH19
Stoichiometry AB3C4D19E21
Number of species 5
Number of atoms 48
Unique ID 19
Packing density 0.095
Dipole moment [Debye] 4.332
HOMO-LUMO gap (B3LYP) [eV] 3.589
HOMO (B3LYP) [eV] -5.427
LUMO (B3LYP) [eV] -1.838
Tight-binding gap extrapolated [eV] 2.682
Optical gap (singlet-triplet gap) [eV] 2.691
Unit Monomer
HOMO (Tight-binding) [eV] -5.226
LUMO (Tight-binding) [eV] -2.545
Dimer-monomer HOMO difference (B3LYP) [eV] -0.100
Dimer-monomer LUMO difference (B3LYP) [eV] 0.353
GS Energy [eV] -63279.838
V_oc for PCBM acceptor [V] 1.426
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.214 0.000 0.000 No
2 0.000 6.949 0.000 No
3 0.000 0.000 6.871 No
Lengths [Å] 13.214 6.949 6.871
Angles [°] 90.000 90.000 90.000
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