Bisanthene (C28H14) - #1047

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2g 0 0.240 eV
LUMO+2 B3g 0 0.145 eV
LUMO+1 B3g 0 -0.011 eV
LUMO ● B1u 0 -1.991 eV
HOMO ● B2g 2 -5.646 eV
HOMO-1 Au 2 -7.679 eV
HOMO-2 B1u 2 -7.992 eV
HOMO-3 Au 2 -8.126 eV
HOMO-4 B3g 2 -8.242 eV
HOMO-5 B2g 2 -8.971 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29251.73

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:58:29

Legacy ID None

System

Full Name Bisanthene

Short Name bisanthene

Formula C28H14

Mass 350.4 u

Point Group D2h

Orientation xy

Further Reading

Further Reading Bisanthene

  1. Identifying surface reaction intermediates with photoemission tomography

    X. Yang, L. Egger, P. Hurdax, H. Kaser, D. Lüftner, F. C. Bocquet, G. Koller, A. Gottwald, P. Tegeder, M. Richter, M. G. Ramsey, P. Puschnig, S. Soubatch, and F. S. Tautz

    Nature Communications 10, 3189 (2019)

    doi.org/10.1038/s41467-019-11133-9

  2. Momentum-space imaging of σ-orbitals for chemical analysis

    A. Haags, X. Yang, L. Egger, D. Brandstetter, H. Kirschner, F. C. Bocquet, G. Koller, A. Gottwald, M. Richter, J. M. Gottfried, M. G. Ramsey, P. Puschnig, S. Soubatch, and F. S. Tautz

    Science Advances 8, eabn0819 (2022)

    doi.org/10.1126/sciadv.abn0819

  3. Tomographic identification of all molecular orbitals in a wide binding-energy range

    A. Haags, D. Brandstetter, X. Yang, L. Egger, H. Kirschner, A. Gottwald, M. Richter, G. Koller, F. C. Bocquet, C. Wagner, M. G. Ramsey, S. Soubatch, P. Puschnig, and F. S. Tautz

    Phys. Rev. B 111(16), 165402 (2025)

    doi.org/10.1103/physrevb.111.165402

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
29 B3LYP 6-31G* NWChem 0.0 0.0 22
177 6-31G* NWChem -1.0 0.5 176
475 6-31G* NWChem 0.0 0.0 486
763 cc-pVTZ NWChem 0.0 0.0
885 cc-pVTZ Orca 0.0 0.0
1047 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
111 HSE06 6-31G* NWChem 0.0 0.0 109
471 6-31G* NWChem 0.0 0.0 482
477 OT-RSH 6-31G* NWChem 0.0 0.0 488
70 PBE 6-31G* NWChem 0.0 0.0 67
405 6-31G* NWChem 0.0 0.0 415
473 PBE0 6-31G* NWChem 0.0 0.0 484

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM