Perylenetetracarboxylic-dianhydride (C24H8O6) - #397

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

ORBITALS

LUMO+3 B3g 0 2.299 eV
LUMO+2 B1u 0 1.806 eV
LUMO+1 B1u 0 1.058 eV
LUMO Au 0 1.008 eV
HOMO B2g 1 -1.264 eV
HOMO-1 Au 1 -3.095 eV
HOMO-2 B3g 1 -4.433 eV
HOMO-3 B1u 1 -4.650 eV
HOMO-4 B3u 1 -4.667 eV
HOMO-5 B1g 1 -4.672 eV

Calculation


XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -37303.91

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 12:56:04

Added 2026-07-23 15:46:11

Legacy ID 403

System


Full Name Perylenetetracarboxylic-dianhydride

Short Name PTCDA

Formula C24H8O6

Mass 392.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Perylenetetracarboxylic-dianhydride

  1. Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver

    J. Ziroff, F. Forster, A. Schöll, P. Puschnig, and F. Reinert

    Phys. Rev. Lett. 104(23), 233004 (2010)

  2. 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)

  3. Orbital tomography: Deconvoluting photoemission spectra of organic molecules

    P. Puschnig, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. Ostler, L. Romaner, F. S. Tautz, C. A. Draxl, and M. G. Ramsey

    Phys. Rev. B 84, 235427 (2011)

  4. Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

    M. Wießner, D. Hauschild, A. Schöll, F. Reinert, V. Feyer, K. Winkler, and B. Krömker

    Phys. Rev. B 86(4), 045417 (2012)

  5. Orbital tomography for highly symmetric adsorbate systems

    B. Stadtmüller, M. Willenbockel, E. Reinisch, T. Ules, M. Ostler, F. Bocquet, S. Soubatch, P. Puschnig, G. Koller, M. G. Ramsey, F. S. Tautz, and C. Kumpf

    European Physics Letters 100, 26008 (2012)

  6. Energy offsets within a molecular monolayer: The influence of the molecular environment

    M. Willenbockel, B. Stadtmüller, K. Schönauer, F. Bocquet, D. Lüftner, E. M. Reinisch, T. Ules, G. Koller, C. Kumpf, S. Soubatch, P. Puschnig, M. G. Ramsey, and F. S. Tautz

    New J. Phys. 15, 033017 (2013)

  7. Substrate-mediated band-dispersion of electronic states in adsorbed molecules

    M. Wießner, J. Ziroff, F. Forster, M. Arita, K. Shimada, P. Puschnig, A. Schöll, and F. Reinert

    Nature Communications 4, 1514 (2013)

  8. Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

    M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, and S. Kümmel

    New J. Phys. 16, 103005 (2014)

  9. Complete determination of molecular orbitals by measurement of phase symmetry and electron density

    M. Wießner, D. Hauschild, C. Sauer, V. Feyer, A. Scholl, and F. Reinert

    Nature Communications 5, 4156 (2014)

  10. 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)

  11. Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

    B. Stadtmüller, D. Lüftner, M. Willenbockel, E. M. Reinisch, T. Sueyoshi, G. Koller, S. Soubatch, M. G. Ramsey, P. Puschnig, F. S. Tautz, and C. Kumpf

    Nature Communications 5, 3685 (2014)

  12. Exploring three-dimensional orbital imaging with energy-dependent photoemission tomography

    S. Weiß, D. Lüftner, T. Ules, E. M. Reinisch, H. Kaser, A. Gottwald, M. Richter, S. Soubatch, G. Koller, M. G. Ramsey, F. S. Tautz, and P. Puschnig

    Nature Communications 6, 8287 (2015)

  13. Heteromolecular metal-organic interfaces: Electronic and structural fingerprints of chemical bonding

    B. Stadtmüller, S. Schröder, and C. Kumpf

    Journal of Electron Spectroscopy and Related Phenomena 204A, 80 (2015)

  14. Modification of the PTCDA-Ag bond by forming a heteromolecular bilayer film

    B. Stadtmüller, M. Willenbockel, S. Schröder, C. Kleimann, E. M. Reinisch, T. Ules, S. Soubatch, M. G. Ramsey, F. S. Tautz, and C. Kumpf

    Phys. Rev. B 91(15), 155433 (2015)

  15. The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces

    M. Willenbockel, D. Lüftner, B. Stadtmüller, G. Koller, C. Kumpf, P. Puschnig, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    Phys. Chem. Chem. Phys. 17, 1530 (2015)

  16. Elektronenorbitale in 3D - Photoelektronen-tomographische Bilder von Molekülorbitalen

    G. Koller, P. Puschnig, A. Gottwald, and F. S. Tautz

    Physik in unserer Zeit 4, 192 (2016)

  17. Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission: The Importance of The Final State

    M. Dauth, M. Graus, I. Schelter, M. Wießner, A. Schöll, F. Reinert, and S. Kümmel

    Phys. Rev. Lett. 117(18), 183001 (2016)

  18. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

    P. Wopperer, U. De Giovannini, and A. Rubio

    The European Physical Journal B 90(3), 51 (2017)

  19. Energy ordering of molecular orbitals

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

    J. Phys. Chem. Lett. 8, 208 (2017)

  20. Understanding the photoemission distribution of strongly interacting two-dimensional overlayers

    D. Lüftner, S. Weiß, X. Yang, P. Hurdax, V. Feyer, A. Gottwald, G. Koller, S. Soubatch, P. Puschnig, M. G. Ramsey, and F. S. S. Tautz

    Phys. Rev. B 96, 125402 (2017)

  21. On the decoupling of molecules at metal surfaces

    X. Yang, S. W. I. Krieger, T. Heepenstrick, M. Hollerer, P. Hurdax, D. Lüftner, P. Puschnig, G. Koller, M. G. Ramsey, M. Sokolowski, F. S. Tautz, and S. Soubatch

    Chem. Commun. 54, 9039 (2018)

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

    P. Puschnig and M. Ramsey

    Encyclopedia of Interfacial Chemistry, 380 (2018)

  23. Three-dimensional tomographic imaging of molecular orbitals by photoelectron momentum microscopy

    M. Graus, C. Metzger, M. Grimm, P. Nigge, V. Feyer, A. Schöll, and F. Reinert

    Eur. Phys. J. B 92, 80 (2019)

  24. Efficient orbital imaging based on ultrafast momentum microscopy and sparsity-driven phase retrieval

    M. Jansen, M. Keunecke, M. Düvel, C. Möller, D. Schmitt, W. Bennecke, J. Kappert, D. Steil, D. R. Luke, S. Steil, and S. Mathias

    New Journal of Physics 22, 063012 (2020)

  25. Tracing orbital images on ultrafast time scales

    R. Wallauer, M. Raths, K. Stallberg, L. Münster, D. Brandstetter, X. Yang, J. Güdde, P. Puschnig, S. Soubatch, C. Kumpf, F. C. Bocquet, F. S. Tautz, and U. Höfer

    Science 371, 1056 (2021)

  26. 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)

  27. Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography

    P. Hurdax, C. S. Kern, T. Boné, A. Haags, L. Egger, X. Yang, H. Kirschner, M. Richter, S. Soubatch, G. Koller, F. S. Tautz, M. Sterrer, P. Puschnig, and M. Ramsey

    ACS Nano 16, 17435 (2022)

  28. Photoemission orbital tomography for excitons in organic molecules

    C. S. Kern, A. Windischbacher, and P. Puschnig

    Phys. Rev. B 108(8), 085132 (2023)

  29. Hybrid Frenkel-Wannier excitons facilitate ultrafast energy transfer at a 2D-organic interface

    W. Bennecke, I. Gonzalez Oliva, J. P. Bange, P. Werner, D. Schmitt, M. Merboldt, A. M. Seiler, K. Watanabe, T. Taniguchi, D. Steil, R. T. Weitz, P. Puschnig, C. Draxl, G. S. M. Jansen, M. Reutzel, and S. Mathias

    Nature Physics (2025)

  30. Integer charge transfer model - PTCDA on MgO(001)/Ag(001) probing the transition from single to double integer charge transfer

    P. Hurdax, M. Hollerer, C. S. Kern, P. Puschnig, M. Sterrer, and M. G. Ramsey.

    The Journal of Physical Chemistry C 129, 1553 (2025)

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
33 B3LYP 6-31G* NWChem 0.0 0.0 26
181 6-31G* NWChem -1.0 0.5 180
392 6-31G* NWChem 1.0 0.5 398
393 6-31G* NWChem 0.0 0.0 399
397 6-31G* NWChem -1.0 0.5 403
772 cc-pVTZ NWChem 0.0 0.0
897 cc-pVTZ Orca 0.0 0.0
1050 CAM-B3LYP def2-TZVP Orca 0.0 0.0
115 HSE06 6-31G* NWChem 0.0 0.0 113
151 OT-RSH 6-31G* NWChem 0.0 0.0 149
394 6-31G* NWChem 1.0 0.5 400
395 6-31G* NWChem 0.0 0.0 401
396 6-31G* NWChem -1.0 0.5 402
74 PBE 6-31G* NWChem 0.0 0.0 71
605 PBE0 6-31G* NWChem 0.0 0.0 618
644 6-31G* NWChem 0.0 0.0 659

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM