Polythiophene

• Core data
• Conformers (xyz)
• Polymorphs (vdW-DF2)
• Couplings (figure)

Individual files

• polym: xyz, Hdat, Htab, allbands
• cryst-a: xyz, cif, freq, Hdat, Htab (Htab_dimer), Hlog, bands (bands_dimer)
• cryst-ax: xyz, cif, freq, Hdat, Htab_dimer, Hlog, bands_dimer
• cryst-ay: xyz, cif, freq, MD, Hdat, Htab_dimer, Hlog, bands_dimer
• cryst-aH: xyz, cif, freq, MD, Hdat, Htab (Htab_dimer), Hlog, bands (bands_dimer)
• cryst-b: xyz, cif, freq, Hdat, Htab_dimer, Hlog, bands_dimer
• cryst-bH: xyz, cif, freq, Hdat, Htab_dimer, Hlog, bands_dimer
• cryst-c: xyz, cif, freq, Hdat, Htab_dimer, Hlog, bands_dimer