Bisanthene (C28H14) - excitons of #1047

CAM-B3LYP def2-TZVP 56 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.549 2.203 eV
▸ S2 B1g 0.000 3.289 eV
▸ S3 B1g 0.000 3.432 eV
▸ S4 B1g 0.000 3.669 eV
▸ S5 B2u 0.007 3.758 eV
▸ S6 Ag 0.000 3.807 eV
▸ S7 Ag 0.000 4.024 eV
▸ S8 B3u 0.009 4.104 eV
▸ S9 B1g 0.000 4.229 eV
▸ S10 B3u 0.044 4.575 eV
▸ S11 B2u 1.204 4.994 eV
▸ S12 B3u 0.000 5.174 eV
▸ S13 B2u 0.002 5.447 eV
▸ S14 B2u 0.003 5.541 eV
▸ S15 B1u 0.000 5.557 eV
▸ S16 Ag 0.000 5.601 eV
▸ S17 B3u 0.185 5.636 eV
▸ S18 B2u 0.037 5.636 eV
▸ S19 Au 0.000 5.725 eV
▸ S20 B2u 0.057 5.921 eV
▸ S21 B2g 0.000 5.939 eV
▸ S22 B1g 0.000 5.953 eV
▸ S23 B3u 0.431 5.980 eV
▸ S24 B3u 0.010 6.015 eV
▸ S25 Au 0.000 6.078 eV
▸ S26 B1u 0.000 6.143 eV
▸ S27 Ag 0.000 6.144 eV
▸ S28 B3u 0.014 6.177 eV
▸ S29 B1g 0.000 6.196 eV
▸ S30 B1g 0.000 6.227 eV
▸ S31 B2u 0.453 6.237 eV
▸ S32 B3u 0.511 6.358 eV
▸ S33 Ag 0.000 6.362 eV
▸ S34 B2g 0.000 6.428 eV
▸ S35 B3u 0.676 6.439 eV
▸ S36 B3g 0.000 6.483 eV
▸ S37 B2u 0.620 6.511 eV
▸ S38 B3g 0.000 6.529 eV
▸ S39 Ag 0.000 6.534 eV
▸ S40 B2u 3.511 6.614 eV
▸ S41 Ag 0.000 6.622 eV
▸ S42 B3g 0.000 6.649 eV
▸ S43 B1g 0.000 6.684 eV
▸ S44 B2g 0.000 6.736 eV
▸ S45 Ag 0.000 6.759 eV
▸ S46 B1g 0.000 6.821 eV
▸ S47 B2g 0.000 6.831 eV
▸ S48 Ag 0.000 6.862 eV
▸ S49 B1u 0.002 6.865 eV
▸ S50 Au 0.000 6.962 eV
▸ S51 Ag 0.000 6.986 eV
▸ S52 B2g 0.000 7.002 eV
▸ S53 B1g 0.000 7.023 eV
▸ S54 B3u 0.084 7.073 eV
▸ S55 Ag 0.000 7.102 eV
▸ S56 Au 0.000 7.179 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

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
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

ABSORPTION SPECTRUM