Pentacene (C22H14) - excitons of #1036

CAM-B3LYP def2-TZVP 44 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.120 2.500 eV
▸ S2 B2u 0.005 3.463 eV
▸ S3 B1g 0.000 3.730 eV
▸ S4 B1g 0.000 3.889 eV
▸ S5 Ag 0.000 4.740 eV
▸ S6 B3u 0.010 4.822 eV
▸ S7 B2u 5.460 4.840 eV
▸ S8 B3u 0.017 4.896 eV
▸ S9 B3u 0.000 5.347 eV
▸ S10 B1g 0.000 5.356 eV
▸ S11 B1g 0.000 5.709 eV
▸ S12 B3u 0.014 5.721 eV
▸ S13 Ag 0.000 5.878 eV
▸ S14 B1u 0.000 5.890 eV
▸ S15 B2u 0.000 5.961 eV
▸ S16 B1u 0.000 5.993 eV
▸ S17 Ag 0.000 6.076 eV
▸ S18 B3g 0.000 6.220 eV
▸ S19 Au 0.000 6.235 eV
▸ S20 B3u 0.017 6.341 eV
▸ S21 B2g 0.000 6.348 eV
▸ S22 B3u 0.407 6.388 eV
▸ S23 Au 0.000 6.409 eV
▸ S24 B3g 0.000 6.478 eV
▸ S25 B2g 0.000 6.582 eV
▸ S26 B1g 0.000 6.596 eV
▸ S27 B1u 0.000 6.712 eV
▸ S28 Ag 0.000 6.760 eV
▸ S29 Ag 0.000 6.835 eV
▸ S30 B2u 0.003 6.893 eV
▸ S31 B1g 0.000 6.901 eV
▸ S32 B2g 0.000 6.903 eV
▸ S33 Au 0.000 6.989 eV
▸ S34 B1u 0.000 7.089 eV
▸ S35 B2u 0.000 7.090 eV
▸ S36 B1g 0.000 7.105 eV
▸ S37 B3u 0.045 7.188 eV
▸ S38 B2u 0.002 7.328 eV
▸ S39 B2u 0.024 7.381 eV
▸ S40 B2g 0.000 7.381 eV
▸ S41 B1g 0.000 7.388 eV
▸ S42 B3g 0.000 7.399 eV
▸ S43 B2g 0.000 7.516 eV
▸ S44 B3g 0.000 7.635 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23029.39

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:56:31

Legacy ID None

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)

    doi.org/10.1103/physrevb.77.115312

  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)

    doi.org/10.1126/science.1176105

  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)

    doi.org/10.1103/physrevlett.107.193002

  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)

    doi.org/10.1073/pnas.1315716110

  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)

    doi.org/10.1103/physrevb.90.155430

  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)

    doi.org/10.1103/physrevlett.114.166405

  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)

    doi.org/10.1016/j.elspec.2015.04.023

  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)

    doi.org/10.1016/j.elspec.2015.06.003

  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)

    doi.org/10.1088/1367-2630/18/9/093041

  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)

    doi.org/10.1103/physrevb.94.205405

  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)

    doi.org/10.1021/acs.analchem.6b00986

  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)

    doi.org/10.1021/acsnano.7b02449

  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)

    doi.org/10.1016/j.elspec.2017.04.002

  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)

    doi.org/10.1103/physrevb.98.085426

  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)

    doi.org/10.1103/physrevb.98.195412

  16. Photoelectron Diffraction from Valence States of Oriented Molecules

    P. Krüger

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

    doi.org/10.7566/jpsj.87.061007

  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)

    doi.org/10.1016/b978-0-12-409547-2.13782-5

  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)

    doi.org/10.1021/acs.jpcc.8b00985

  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)

    doi.org/10.1021/acs.jpclett.9b02231

  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)

    doi.org/10.1002/admi.202000592

  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)

    doi.org/10.3762/bjnano.11.132

  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)

    doi.org/10.1016/j.cpc.2021.107905

  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)

    doi.org/10.1038/s41467-022-30404-6

  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)

    doi.org/10.1038/s41586-023-05814-1

  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)

    doi.org/10.1088/1367-2630/ad3e22

  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)

    doi.org/10.48550/arxiv.2604.24671

  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)

    doi.org/10.1103/6bkb-4rm3

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

Transition Matrix

ABSORPTION SPECTRUM