Coronene (C24H12) - #987

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.595 eV
LUMO+2 B1u 0 -0.595 eV
LUMO+1 B2g 0 -1.603 eV
LUMO ● B3g 0 -1.603 eV
HOMO ● B1u 2 -5.626 eV
HOMO-1 Au 2 -5.626 eV
HOMO-2 B2g 2 -6.909 eV
HOMO-3 B3g 2 -6.909 eV
HOMO-4 B2g 2 -7.354 eV
HOMO-5 B3g 2 -7.443 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -25078.33

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:39:23

Legacy ID None

System

Full Name Coronene

Short Name coronene

Formula C24H12

Mass 300.4 u

Point Group D6h

Orientation xy

Further Reading

Further Reading Coronene

  1. Different views on the electronic structure of nanoscale graphene - Planar molecule versus quantum dot

    M. Wießner, N. Rodriguez-Lastra, J. Ziroff, F. Forster, P. Puschnig, L. Dössel, K. Müllen, A. Schöll, and F. Reinert

    New J. Phys. 14, 113008 (2012)

    doi.org/10.1088/1367-2630/14/11/113008

  2. 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

  3. Electron-vibration coupling in molecular materials: Assignment of vibronic modes from photoelectron momentum mapping

    M. Graus, M. Grimm, C. Metzger, M. Dauth, C. Tusche, J. Kirschner, S. Kümmel, A. Schöll, and F. Reinert

    Phys. Rev. Lett. 116, 147601 (2016)

    doi.org/10.1103/physrevlett.116.147601

  4. Influence of Film and Substrate Structure on Photoelectron Momentum Maps of Coronene Thin Films on Ag(111)

    C. Udhardt, F. Otto, C. Kern, D. Lüftner, T. Hümpfner, T. Kirchhübel, F. Sojka, M. Meißner, B. Schröter, R. Forker, P. Puschnig, and T. Fritz

    J. Phys. Chem. C 121, 12285 (2017)

    doi.org/10.1021/acs.jpcc.7b03500

  5. Photoelectron Angular Distribution Induced by Weak Intermolecular Interaction in Highly-Ordered Aromatic Molecules

    H. Yamane and N. Kosugi

    The Journal of Physical Chemistry C (2018)

    doi.org/10.1021/acs.jpcc.8b08346

  6. π-Like Band Structure Observed for Coronene Monolayers Deposited on Ag(111)

    C. Udhardt, F. Otto, T. Huempfner, B. Schröter, R. Forker, and T. Fritz

    Journal of Electron Spectroscopy and Related Phenomena (2018)

    doi.org/10.1016/j.elspec.2018.05.010

  7. 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)

    doi.org/10.1088/1367-2630/ab8aae

  8. Resonant Photoemission Spectroscopy of Highly-Oriented-Coronene Monolayer using Photoelectron Momentum Microscope

    Y. Hasegawa, F. Matsui, and S. Kera

    e-Journal of Surface Science and Nanotechnology 20, 174 (2022)

    doi.org/10.1380/ejssnt.2022-031

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
30 B3LYP 6-31G* NWChem 0.0 0.0 23
178 6-31G* NWChem -1.0 0.5 177
465 6-31G* NWChem 0.0 0.0 476
767 cc-pVTZ NWChem 0.0 0.0
987 cc-pVTZ Orca 0.0 0.0
1048 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
112 HSE06 6-31G* NWChem 0.0 0.0 110
149 OT-RSH 6-31G* NWChem 0.0 0.0 147
71 PBE 6-31G* NWChem 0.0 0.0 68
466 6-31G* NWChem 0.0 0.0 477
602 PBE0 6-31G* NWChem 0.0 0.0 615

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM