Pentacene (C22H14) - #507

B3LYP 6-31G* q = 0 2S+1 = 3

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

ORBITALS

LUMO+3 B2g 0 0.664 eV
LUMO+2 B1u 0 0.006 eV
LUMO+1 Au 0 -0.420 eV
LUMO B3g 0 -1.264 eV
HOMO B1u 1 -3.597 eV
HOMO-1 B2g 1 -5.097 eV
HOMO-2 Au 1 -6.102 eV
HOMO-3 B3g 1 -6.449 eV
HOMO-4 B2g 1 -7.206 eV
HOMO-5 B1u 1 -7.693 eV

Calculation


XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 1.0

Total Energy [eV] -23041.12

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:36:41

Added 2026-07-23 15:46:42

Legacy ID 518

System


Full Name Pentacene

Short Name 5A

Formula C22H14

Mass 278.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Pentacene

  1. Electronic band structure of pentacene: An experimental and theoretical study

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

    Phys. Rev. B 77, 115312 (2008)

  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. Orbital Density Reconstruction for Molecules

    M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, and K. Shimada

    Phys. Rev. Lett. 107(19), 193002 (2011)

  4. Imaging the wave functions of adsorbed molecules

    D. Lüftner, T. Ules, E. M. Reinisch, G. Koller, S. Soubatch, F. S. Tautz, M. G. Ramsey, and P. Puschnig

    Proc. Nat. Acad. Sci. U. S. A. 111(2), 605 (2014)

  5. Orbital Tomography of Hybridized and Dispersing Molecular Overlayers

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

    Phys. Rev. B 90, 155430 (2014)

  6. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

    N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari

    Phys. Rev. Lett. 114(16), 166405 (2015)

  7. 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)

  8. 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)

  9. Application of iterative phase-retrieval algorithms to ARPES orbital tomography

    P. Kliuiev, T. Latychevskaia, J. Osterwalder, M. Hengsberger, and L. Castiglioni

    New J. Phys. 18, 093041 (2016)

  10. Continuous vs discrete tuning of the band alignment

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

    Phys. Rev. B 94, 205405 (2016)

  11. Dynamics of Molecular Orientation Observed Using Angle Resolved Photoemission Spectroscopy during Deposition of Pentacene on Graphite

    S. H. Park and S. Kwon

    Analytical Chemistry 88(0), 4565 (2016)

  12. Charge Transfer and Orbital Level Alignment at Inorganic/Organic Interfaces: The Role of Dielectric Interlayers

    M. Hollerer, D. Lüftner, P. Hurdax, T. Ules, S. Soubatch, F. S. Tautz, G. Koller, P. Puschnig, M. Sterrer, and M. G. Ramsey

    ACS Nano 11, 6252 (2017)

  13. Multiple scattering approach to photoemission from the highest occupied molecular orbital of pentacene

    N. Komiya, K. Hatada, F. Ota, P. Krüger, T. Fujikawa, and K. Niki

    Journal of Electron Spectroscopy and Related Phenomena 220, 21 (2017)

  14. Algorithms and image formation in orbital tomography

    P. Kliuiev, T. Latychevskaia, G. Zamborlini, M. Jugovac, C. Metzger, M. Grimm, A. Schöll, J. Osterwalder, M. Hengsberger, and L. Castiglioni

    Phys. Rev. B 98(8), 085426 (2018)

  15. Molecular orbital imaging beyond the first monolayer: Insights into the pentacene/Ag(110) interface

    M. Grimm, C. Metzger, M. Graus, M. Jugovac, G. Zamborlini, V. Feyer, A. Schöll, and F. Reinert

    Phys. Rev. B 98(19), 195412 (2018)

  16. Photoelectron Diffraction from Valence States of Oriented Molecules

    P. Krüger

    Journal of the Physical Society of Japan 87(6), 061007 (2018)

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

    P. Puschnig and M. Ramsey

    Encyclopedia of Interfacial Chemistry, 380 (2018)

  18. Synthesis and combined experimental and theoretical characterization of dihydro-tetraaza-acenes

    B. Kollmann, Z. Chen, D. Lüftner, O. Siri, and P. Puschnig

    J. Phys. Chem. C 122, 6475 (2018)

  19. Coexisting Charge States in a Unary Organic Monolayer Film on a Metal

    X. Yang, L. Egger, J. Fuchsberger, M. Unzog, D. Lüftner, F. Hajek, P. Hurdax, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, F. S. Tautz, M. G. Ramsey, and S. Soubatch

    The Journal of Physical Chemistry Letters 10, 6438 (2019)

  20. Controlling the Charge Transfer across Thin Dielectric Interlayers

    P. Hurdax, M. Hollerer, P. Puschnig, D. Lüftner, L. Egger, M. G. Ramsey, and M. Sterrer

    Advanced Materials Interfaces 7, 2000592 (2020)

  21. 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)

  22. kMap.py: A Python program for simulation and data analysis in photoemission tomography

    D. Brandstetter, X. Yang, D. Lüftner, F. S. Tautz, and P. Puschnig

    Comp. Phys. Commun. 263, 107905 (2021)

  23. Ultrafast orbital tomography of a pentacene film using time-resolved momentum microscopy at a FEL

    K. Baumgärtner, M. Reuner, C. Metzger, D. Kutnyakhov, M. Heber, F. Pressacco, C. Min, T. R. F. Peixoto, M. Reiser, C. Kim, W. Lu, R. Shayduk, M. Izquierdo, G. Brenner, F. Roth, A. Schöll, S. Molodtsov, W. Wurth, F. Reinert, A. Madsen, D. Popova-Gorelova, and M. Scholz

    Nature Communications 13(1), 2741 (2022)

  24. Orbital-resolved observation of singlet fission

    A. Neef, S. Beaulieu, S. Hammer, S. Dong, J. Maklar, T. Pincelli, R. P. Xian, M. Wolf, L. Rettig, J. Pflaum, and R. Ernstorfer

    Nature 616(7956), 275 (2023)

  25. A minimalist approach to 3D photoemission orbital tomography: algorithms and data requirements

    T. L. Dinh, G. S. M. Jansen, D. R. Luke, W. Bennecke, and S. Mathias

    New J. Phys. 26, 043024 (2024)

  26. Bottom-up realization of a type-II organic-TMD heterointerface: Pentacene on monolayer WS2

    M. Capra, C. S. Kern, M. S. Arndt, K. J. Schiller, M. Niederreiter, F. Presel, I. D. Bernardo, M. Gruenewald, T. Fritz, S. Tappertzhofen, M. Sterrer, P. Puschnig, M. Cinchetti, and G. Zamborlini

    arxiv 2604.24671 (2026)

  27. Circular dichroism in the photoelectron angular distribution of achiral molecules

    C. S. Kern, X. Yang, G. Zamborlini, S. Mearini, M. Jugovac, V. Feyer, U. De Giovannini, A. Rubio, S. Soubatch, M. G. Ramsey, F. S. Tautz, and P. Puschnig

    Phys. Rev. Res. 8(2), 023275 (2026)

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
18 B3LYP 6-31G* NWChem 0.0 0.0 11
166 6-31G* NWChem -1.0 0.5 165
455 6-31G* NWChem 0.0 0.0 466
507 6-31G* NWChem 0.0 1.0 518
733 cc-pVTZ NWChem 0.0 0.0
864 cc-pVTZ Orca 0.0 0.0
1036 CAM-B3LYP def2-TZVP Orca 0.0 0.0
100 HSE06 6-31G* NWChem 0.0 0.0 98
141 OT-RSH 6-31G* NWChem 0.0 0.0 139
59 PBE 6-31G* NWChem 0.0 0.0 56
594 PBE0 6-31G* NWChem 0.0 0.0 607
634 6-31G* NWChem 0.0 0.0 648

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM