Sexiphenyl (C36H26) - #629

PBE0 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

ORBITALS

LUMO+3 B1u 0 -0.283 eV
LUMO+2 B2g 0 -0.346 eV
LUMO+1 B3g 0 -1.074 eV
LUMO B1u 0 -1.707 eV
HOMO B3g 2 -5.530 eV
HOMO-1 B1u 2 -6.092 eV
HOMO-2 B3g 2 -6.798 eV
HOMO-3 Au 2 -7.033 eV
HOMO-4 B2g 2 -7.056 eV
HOMO-5 Au 2 -7.119 eV

Calculation


XC Functional PBE0

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -37711.20

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 14:11:41

Added 2026-07-23 15:47:22

Legacy ID 643

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

ENERGY SPECTRUM