Peri-Tetracene (C36H16) - #887

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1u 0 -0.919 eV
LUMO+2 Au 0 -1.136 eV
LUMO+1 B1u 0 -1.670 eV
LUMO ● B3g 0 -3.138 eV
HOMO ● Au 2 -4.221 eV
HOMO-1 B2g 2 -5.624 eV
HOMO-2 B3g 2 -6.322 eV
HOMO-3 B2g 2 -6.675 eV
HOMO-4 Au 2 -6.778 eV
HOMO-5 B1u 2 -6.827 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -37583.49

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:10:13

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
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
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

ENERGY SPECTRUM