Kekulene (C48H24) - #892

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2g 0 -1.861 eV
LUMO+2 B3g 0 -1.861 eV
LUMO+1 Au 0 -1.943 eV
LUMO ● B1u 0 -1.943 eV
HOMO ● B3g 2 -5.491 eV
HOMO-1 B2g 2 -5.491 eV
HOMO-2 B1u 2 -5.653 eV
HOMO-3 Au 2 -5.653 eV
HOMO-4 B1u 2 -6.299 eV
HOMO-5 B2g 2 -6.654 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -50154.55

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:10:50

Legacy ID None

System

Full Name Kekulene

Short Name kekulene

Formula C48H24

Mass 600.7 u

Point Group D6h

Orientation xy

Further Reading

Further Reading Kekulene

  1. Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization

    A. Haags, A. Reichmann, Q. Fan, L. Egger, H. Kirschner, T. Naumann, S. Werner, T. Vollgraff, J. Sundermeyer, L. Eschmann, X. Yang, D. Brandstetter, F. C. Bocquet, G. Koller, A. Gottwald, M. Richter, M. G. Ramsey, M. Rohlfing, P. Puschnig, M. Gottfried, S. Soubatch, and F. S. Tautz

    ACS Nano 14, 15766 (2020)

    doi.org/10.1021/acsnano.0c06798

  2. Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized STM Tips

    A. Haags, A. Reichmann, Z. Ruan, Q. Fan, L. Egger, H. Kirschner, T. Naumann, S. Werner, O. Kleykamp, J. Martinez Castro, F. Lüpke, F. Bocquet, C. Kumpf, S. Soubatch, A. Gottwald, G. Koller, M. Ramsey, M. Richter, J. Sundermeyer, P. Puschnig, J. M. Gottfried, F. S. Tautz, and S. Wenzel

    The Journal of Physical Chemistry Letters (2026)

    doi.org/10.1021/acs.jpclett.5c03268

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
221 B3LYP 6-31G* NWChem 0.0 0.0 221
285 6-31G* NWChem 0.0 0.0 286
892 cc-pVTZ Orca 0.0 0.0
389 HF 6-31G* NWChem 0.0 0.0 395
227 HSE06 6-31G* NWChem 0.0 0.0 228
224 PBE 6-31G* NWChem 0.0 0.0 225

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM