Sexiphenyl (C36H26) - #1033

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

ORBITALS

LUMO+3 Au 0 0.408 eV
LUMO+2 B2g 0 0.222 eV
LUMO+1 B3g 0 -0.370 eV
LUMO B1u 0 -1.037 eV
HOMO B3g 2 -6.732 eV
HOMO-1 B1u 2 -7.371 eV
HOMO-2 B3g 2 -8.167 eV
HOMO-3 Au 2 -8.473 eV
HOMO-4 B2g 2 -8.505 eV
HOMO-5 Au 2 -8.574 eV

Calculation


XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37740.07

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:55:40

Legacy ID None

System


Full Name Sexiphenyl

Short Name 6P

Formula C36H26

Mass 458.6 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Sexiphenyl

  1. Intra- and Intermolecular Band Dispersion in an Organic Crystal

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

    Science 317, 351 (2007)

  2. Reconstruction of Molecular Orbital Densities from Photoemission Data

    P. Puschnig, S. Berkebile, A. J. Fleming, G. Koller, K. Emtsev, T. Seyller, J. D. Riley, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey

    Science 326, 702 (2009)

  3. A momentum space view of the surface chemical bond

    S. Berkebile, T. Ules, P. Puschnig, L. Romaner, G. Koller, A. J. Fleming, K. Emtsev, T. Seyller, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey

    Phys. Chem. Chem. Phys. 13, 3604 (2011)

  4. Development and character of gap states on alkali doping of molecular films

    E. M. Reinisch, T. Ules, P. Puschnig, S. Berkebile, M. Ostler, T. Seyller, M. G. Ramsey, and G. Koller

    New J. Phys. 16, 023011 (2014)

  5. Orbital tomography: molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules

    H. Offenbacher, D. Lüftner, T. Ules, E. M. Reinisch, G. Koller, P. Puschnig, and M. G. Ramsey

    Journal of Electron Spectroscopy and Related Phenomena 204A, 92 (2015)

  6. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

  7. Layer-resolved photoemission tomography: The p-sexiphenyl bilayer upon Cs doping

    E. M. Reinisch, P. Puschnig, T. Ules, M. G. Ramsey, and G. Koller

    Phys. Rev. B 93(15), 155438 (2016)

  8. Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

    G. Vasseur, Y. Fagot-Revurat, M. Sicot, B. Kierren, L. Moreau, D. Malterre, L. Cardenas, G. Galeotti, J. Lipton-Duffin, F. Rosei, M. D. Giovannantonio, G. Contini, P. L. Fevre, F. Bertran, L. Liang, V. Meunier, and D. F. Perepichka

    Nature Communications 7, 10235 (2016)

  9. Growth study of para-sexiphenyl on Ag(001): From single molecule to crystalline film

    M. Hollerer, D. Lüftner, S. Pachmajer, G. Koller, B. Butej, E. Reinisch, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Surface Science 678, 149 (2018)

  10. Photoemission Tomography: Valence Band Photoemission as a Quantitative Method for Investigating Molecular Films

    P. Puschnig and M. Ramsey

    Encyclopedia of Interfacial Chemistry, 380 (2018)

  11. Controlling the electronic and physical coupling on dielectric thin films

    P. Hurdax, M. Hollerer, L. Egger, G. Koller, X. Yang, A. Haags, S. Soubatch, F. S. Tautz, M. Richter, A. G. P. Puschnig, M. Sterrer, and M. G. Ramsey

    Beilstein J. Nanotechnol. 11, 1492 (2020)

  12. Momentum-selective orbital hybridization

    X. Yang, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    Nature Communications 13, 5148 (2022)

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
13 B3LYP 6-31G* NWChem 0.0 0.0 6
161 6-31G* NWChem -1.0 0.5 160
744 cc-pVTZ NWChem 0.0 0.0
875 cc-pVTZ Orca 0.0 0.0
1033 CAM-B3LYP def2-TZVP Orca 0.0 0.0
95 HSE06 6-31G* NWChem 0.0 0.0 93
136 OT-RSH 6-31G* NWChem 0.0 0.0 134
54 PBE 6-31G* NWChem 0.0 0.0 51
589 PBE0 6-31G* NWChem 0.0 0.0 602
629 6-31G* NWChem 0.0 0.0 643

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM