Tetracene (C18H12) - #506

B3LYP 6-31G* q = 0 2S+1 = 3

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.998 eV
LUMO+2 B3g 0 0.500 eV
LUMO+1 B2g 0 -0.382 eV
LUMO ● B1u 0 -0.772 eV
HOMO ● B3g 1 -3.384 eV
HOMO-1 Au 1 -5.396 eV
HOMO-2 B1u 1 -6.511 eV
HOMO-3 B2g 1 -6.569 eV
HOMO-4 Au 1 -7.737 eV
HOMO-5 B3g 1 -8.032 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 1.0

Total Energy [eV] -18860.15

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:36:27

Added 2026-07-23 15:46:41

Legacy ID 517

System

Full Name Tetracene

Short Name 4A

Formula C18H12

Mass 228.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetracene

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

  2. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

    P. Wopperer, U. De Giovannini, and A. Rubio

    The European Physical Journal B 90(3), 51 (2017)

    doi.org/10.1140/epjb/e2017-70548-3

  3. Coexisting Charge States in a Unary Organic Monolayer Film on a Metal

    X. Yang, L. Egger, J. Fuchsberger, M. Unzog, D. Lüftner, F. Hajek, P. Hurdax, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, F. S. Tautz, M. G. Ramsey, and S. Soubatch

    The Journal of Physical Chemistry Letters 10, 6438 (2019)

    doi.org/10.1021/acs.jpclett.9b02231

  4. Circular dichroism in the photoelectron angular distribution of achiral molecules

    C. S. Kern, X. Yang, G. Zamborlini, S. Mearini, M. Jugovac, V. Feyer, U. De Giovannini, A. Rubio, S. Soubatch, M. G. Ramsey, F. S. Tautz, and P. Puschnig

    Phys. Rev. Res. 8(2), 023275 (2026)

    doi.org/10.1103/6bkb-4rm3

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
17 B3LYP 6-31G* NWChem 0.0 0.0 10
165 6-31G* NWChem -1.0 0.5 164
454 6-31G* NWChem 0.0 0.0 465
506 6-31G* NWChem 0.0 1.0 517
732 cc-pVTZ NWChem 0.0 0.0
863 cc-pVTZ Orca 0.0 0.0
1035 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
99 HSE06 6-31G* NWChem 0.0 0.0 97
140 OT-RSH 6-31G* NWChem 0.0 0.0 138
58 PBE 6-31G* NWChem 0.0 0.0 55
593 PBE0 6-31G* NWChem 0.0 0.0 606
633 6-31G* NWChem 0.0 0.0 647

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM