Bisanthene (C28H14) - #473

PBE0 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 -0.496 eV
LUMO+2 B2g 0 -0.512 eV
LUMO+1 B3g 0 -0.785 eV
LUMO ● B1u 0 -2.536 eV
HOMO ● B2g 2 -4.615 eV
HOMO-1 Au 2 -6.351 eV
HOMO-2 B1u 2 -6.674 eV
HOMO-3 Au 2 -6.823 eV
HOMO-4 B3g 2 -6.964 eV
HOMO-5 B2g 2 -7.495 eV

Calculation

XC Functional PBE0

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -29231.73

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:17:52

Added 2026-07-23 15:46:30

Legacy ID 484

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

ENERGY SPECTRUM