Sexiphenyl (C36H26) - excitons of #1033

CAM-B3LYP def2-TZVP 72 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 3.279 3.697 eV
▸ S2 Ag 0.000 4.440 eV
▸ S3 B1g 0.000 4.461 eV
▸ S4 B3u 0.000 4.617 eV
▸ S5 B1g 0.000 4.802 eV
▸ S6 B3u 0.006 4.973 eV
▸ S7 Ag 0.000 5.051 eV
▸ S8 B2u 0.200 5.111 eV
▸ S9 B1g 0.000 5.149 eV
▸ S10 B3u 0.021 5.163 eV
▸ S11 B1g 0.000 5.554 eV
▸ S12 B2u 0.001 5.608 eV
▸ S13 Ag 0.000 5.712 eV
▸ S14 B3u 0.001 5.719 eV
▸ S15 B1g 0.000 5.934 eV
▸ S16 B2u 0.007 5.996 eV
▸ S17 B3u 0.000 6.117 eV
▸ S18 B3u 0.003 6.183 eV
▸ S19 Ag 0.000 6.191 eV
▸ S20 B2u 0.014 6.233 eV
▸ S21 B1g 0.000 6.344 eV
▸ S22 B1g 0.000 6.430 eV
▸ S23 B2u 3.256 6.441 eV
▸ S24 Ag 0.000 6.535 eV
▸ S25 Au 0.000 6.556 eV
▸ S26 B3u 0.011 6.568 eV
▸ S27 B3u 0.047 6.588 eV
▸ S28 B3u 0.434 6.592 eV
▸ S29 Ag 0.000 6.609 eV
▸ S30 B1g 0.000 6.666 eV
▸ S31 Ag 0.000 6.709 eV
▸ S32 B1g 0.000 6.737 eV
▸ S33 B3g 0.000 6.745 eV
▸ S34 B2g 0.000 6.745 eV
▸ S35 B2u 0.000 6.760 eV
▸ S36 Ag 0.000 6.795 eV
▸ S37 B3u 0.061 6.803 eV
▸ S38 B2u 0.176 6.860 eV
▸ S39 B1u 0.000 6.861 eV
▸ S40 B1g 0.000 6.871 eV
▸ S41 B1g 0.000 6.917 eV
▸ S42 B3u 0.065 6.921 eV
▸ S43 B1g 0.000 6.932 eV
▸ S44 Au 0.000 7.009 eV
▸ S45 B3g 0.000 7.016 eV
▸ S46 Ag 0.000 7.026 eV
▸ S47 B2u 0.049 7.049 eV
▸ S48 B3u 0.006 7.123 eV
▸ S49 Au 0.000 7.145 eV
▸ S50 Ag 0.000 7.182 eV
▸ S51 B1u 0.001 7.199 eV
▸ S52 B1u 0.002 7.242 eV
▸ S53 Ag 0.000 7.266 eV
▸ S54 B2u 0.019 7.308 eV
▸ S55 B2g 0.000 7.316 eV
▸ S56 B2g 0.000 7.322 eV
▸ S57 B1g 0.000 7.325 eV
▸ S58 B3g 0.000 7.333 eV
▸ S59 Ag 0.000 7.363 eV
▸ S60 B2u 0.008 7.384 eV
▸ S61 Ag 0.000 7.395 eV
▸ S62 B3u 0.224 7.397 eV
▸ S63 B1g 0.000 7.416 eV
▸ S64 B3g 0.000 7.419 eV
▸ S65 B2u 0.108 7.431 eV
▸ S66 B3u 0.024 7.445 eV
▸ S67 B2u 0.035 7.449 eV
▸ S68 B1g 0.000 7.453 eV
▸ S69 B1u 0.001 7.483 eV
▸ S70 B3g 0.000 7.501 eV
▸ S71 B2u 0.009 7.504 eV
▸ S72 Au 0.000 7.532 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)

    doi.org/10.1126/science.1143239

  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. 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)

    doi.org/10.1039/c0cp01458c

  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)

    doi.org/10.1088/1367-2630/16/2/023011

  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)

    doi.org/10.1016/j.elspec.2015.04.023

  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)

    doi.org/10.1016/j.elspec.2015.06.003

  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)

    doi.org/10.1103/physrevb.93.155438

  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)

    doi.org/10.1038/ncomms10235

  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)

    doi.org/10.1016/j.susc.2018.04.017

  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)

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

  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)

    doi.org/10.3762/bjnano.11.132

  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)

    doi.org/10.1038/s41467-022-32643-z

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
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

ABSORPTION SPECTRUM