Peri-Tetracene (C36H16) - excitons of #1060

CAM-B3LYP def2-TZVP 72 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.500 1.542 eV
▸ S2 B1g 0.000 2.491 eV
▸ S3 B1g 0.000 2.544 eV
▸ S4 Ag 0.000 3.058 eV
▸ S5 B1g 0.000 3.148 eV
▸ S6 Ag 0.000 3.358 eV
▸ S7 B2u 0.013 3.390 eV
▸ S8 B3u 0.024 3.523 eV
▸ S9 B1g 0.000 3.637 eV
▸ S10 B3u 0.091 3.689 eV
▸ S11 B1g 0.000 3.831 eV
▸ S12 B2u 1.157 4.392 eV
▸ S13 B1g 0.000 4.416 eV
▸ S14 B3u 0.001 4.500 eV
▸ S15 B2u 0.002 4.505 eV
▸ S16 B3u 0.423 4.586 eV
▸ S17 B2u 0.286 4.647 eV
▸ S18 B2u 0.080 4.749 eV
▸ S19 Ag 0.000 4.993 eV
▸ S20 B3u 0.002 5.144 eV
▸ S21 B3g 0.000 5.156 eV
▸ S22 B3u 0.023 5.268 eV
▸ S23 B1g 0.000 5.309 eV
▸ S24 B2g 0.000 5.371 eV
▸ S25 B2u 1.425 5.409 eV
▸ S26 B3u 0.105 5.528 eV
▸ S27 Ag 0.000 5.606 eV
▸ S28 Au 0.000 5.638 eV
▸ S29 B2u 0.191 5.645 eV
▸ S30 B3u 0.026 5.664 eV
▸ S31 B1g 0.000 5.676 eV
▸ S32 B3u 0.439 5.693 eV
▸ S33 B3g 0.000 5.710 eV
▸ S34 Ag 0.000 5.717 eV
▸ S35 B2g 0.000 5.739 eV
▸ S36 B1g 0.000 5.754 eV
▸ S37 Ag 0.000 5.781 eV
▸ S38 B1u 0.000 5.822 eV
▸ S39 Ag 0.000 5.861 eV
▸ S40 B1g 0.000 5.886 eV
▸ S41 B2u 0.000 5.893 eV
▸ S42 Au 0.000 5.963 eV
▸ S43 Ag 0.000 6.044 eV
▸ S44 B1u 0.000 6.084 eV
▸ S45 B2u 2.382 6.128 eV
▸ S46 B2u 2.598 6.183 eV
▸ S47 B3u 0.016 6.193 eV
▸ S48 Au 0.000 6.203 eV
▸ S49 Ag 0.000 6.215 eV
▸ S50 B1g 0.000 6.279 eV
▸ S51 B3u 0.388 6.285 eV
▸ S52 B1u 0.000 6.311 eV
▸ S53 Ag 0.000 6.351 eV
▸ S54 Au 0.000 6.371 eV
▸ S55 B3g 0.000 6.380 eV
▸ S56 B2g 0.000 6.392 eV
▸ S57 B2u 0.015 6.448 eV
▸ S58 B3u 0.064 6.466 eV
▸ S59 B1g 0.000 6.493 eV
▸ S60 B1g 0.000 6.567 eV
▸ S61 B2g 0.000 6.587 eV
▸ S62 Au 0.000 6.618 eV
▸ S63 Ag 0.000 6.620 eV
▸ S64 B2u 0.000 6.641 eV
▸ S65 Ag 0.000 6.712 eV
▸ S66 Ag 0.000 6.758 eV
▸ S67 B1u 0.001 6.771 eV
▸ S68 B3g 0.000 6.775 eV
▸ S69 B1g 0.000 6.775 eV
▸ S70 B3g 0.000 6.787 eV
▸ S71 Ag 0.000 6.825 eV
▸ S72 Au 0.000 6.860 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37579.26

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:44:53

Legacy ID None

System

Full Name Peri-Tetracene

Short Name 4-PA

Formula C36H16

Mass 448.5 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Peri-Tetracene

  1. Peri-tetracene from 1,1'-bitetracene: Zipping up structurally defined graphene nanoribbons

    M. Klein, J. B. Bauer, N. Kainbacher, M. S. Wagner, K. Greulich, P. Haizmann, E. Giangrisostomi, R. Ovsyannikov, P. Puschnig, T. Chasse, H. F. Bettinger, and H. Peisert

    J. Phys. Chem. C 128, 4048 (2024)

    doi.org/10.1021/acs.jpcc.3c08182

  2. Highly Ordered Single Domain Peri-tetracene Monolayers on Ag (110)

    M. Zirwick, N. Kainbacher, J. Bauer, M. Wagner, P. Puschnig, T. Chassé, H. Bettinger, and H. Peisert

    J. Chem. Phys. C (2025)

    doi.org/10.1021/acs.jpcc.5c01482

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
496 B3LYP 6-31G* NWChem 0.0 0.0 507
538 6-31G* NWChem 0.0 1.0 549
765 cc-pVTZ NWChem 0.0 0.0
887 cc-pVTZ Orca 0.0 0.0
1060 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM