Sexithiophene (C24H14S6) - #1041

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 0.664 eV
LUMO+2 Au 0 -0.049 eV
LUMO+1 Bg 0 -0.775 eV
LUMO ● Au 0 -1.433 eV
HOMO ● Bg 2 -6.209 eV
HOMO-1 Au 2 -6.961 eV
HOMO-2 Bg 2 -7.875 eV
HOMO-3 Au 2 -8.516 eV
HOMO-4 Bg 2 -8.553 eV
HOMO-5 Au 2 -8.635 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -90118.49

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:57:10

Legacy ID None

System

Full Name Sexithiophene

Short Name 6T

Formula C24H14S6

Mass 494.7 u

Point Group C2h

Orientation yx

Further Reading

Further Reading Sexithiophene

  1. Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl

    S. Berkebile, G. Koller, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey

    Appl. Phys. A 95, 101 (2009)

    doi.org/10.1007/s00339-008-5034-9

  2. Observing the spatial and temporal evolution of exciton wave functions in organic semiconductors

    M. Theilen, S. Kaidisch, M. Stettner, S. Zajusch, E. Fackelman, A. Adamkiewicz, R. Wallauer, A. Windischbacher, C. S. Kern, M. G. Ramsey, F. C. Bocquet, S. Soubatch, F. S. Tautz, U. Höfer, and P. Puschnig

    Phys. Rev. X (2026)

    doi.org/10.1103/3zmg-276c

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
23 B3LYP 6-31G* NWChem 0.0 0.0 16
171 6-31G* NWChem -1.0 0.5 170
758 cc-pVTZ NWChem 0.0 0.0
882 cc-pVTZ Orca 0.0 0.0
1041 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
105 HSE06 6-31G* NWChem 0.0 0.0 103
64 PBE 6-31G* NWChem 0.0 0.0 61
611 PBE0 6-31G* NWChem 0.0 0.0 624
650 6-31G* NWChem 0.0 0.0 665

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM