Heptacene (C30H18) - #20

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.509 eV
LUMO+2 B1u 0 -0.594 eV
LUMO+1 B3g 0 -1.666 eV
LUMO ● B1u 0 -2.779 eV
HOMO ● B2g 2 -4.268 eV
HOMO-1 Au 2 -5.263 eV
HOMO-2 B2g 2 -6.205 eV
HOMO-3 B3g 2 -6.349 eV
HOMO-4 Au 2 -7.016 eV
HOMO-5 B1u 2 -7.093 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -31403.10

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:25:07

Added 2026-07-23 15:44:07

Legacy ID 13

System

Full Name Heptacene

Short Name 7A

Formula C30H18

Mass 378.5 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Heptacene

  1. Demonstrating the Impact of the Adsorbate Orientation on the Charge Transfer at Organic-Metal Interfaces

    T. G. Boné, A. Windischbacher, M. S. Saẗtele, K. Greulich, L. Egger, T. Jauk, F. Lackner, H. F. Bettinger, H. Peisert, T. Chassé, M. G. Ramsey, M. Sterrer, G. Koller, and P. Puschnig

    J. Phys. Chem. C 125, 9129 (2021)

    doi.org/10.1021/acs.jpcc.1c01306

  2. Going beyond Pentacene: Photoemission Tomography of a Heptacene Monolayer on Ag(110)

    M. S. Sättele, A. Windischbacher, L. Egger, A. Haags, P. Hurdax, H. Kirschner, A. Gottwald, M. Richter, F. C. Bocquet, S. Soubatch, F. S. Tautz, H. F. Bettinger, H. Peisert, T. Chassé, M. G. Ramsey, P. Puschnig, and G. Koller

    J. Phys. Chem. C 125, 2918 (2021)

    doi.org/10.1021/acs.jpcc.0c09062

  3. Orientation, electronic decoupling and band dispersion of heptacene on modified and nanopatterned copper surfaces

    T. Bone, A. Windischbacher, L. Scheucher, F. Presel, P. Schnabl, M. S. Wagner, H. F. Bettinger, H. Peisert, T. Chasse, P. Puschnig, M. G. Ramsey, M. Sterrer, and G. Koller

    Journal of Physics: Condensed Matter 35, 475003 (2023)

    doi.org/10.1088/1361-648x/acf105

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
20 B3LYP 6-31G* NWChem 0.0 0.0 13
168 6-31G* NWChem -1.0 0.5 167
509 6-31G* NWChem 0.0 1.0 520
735 cc-pVTZ NWChem 0.0 0.0
866 cc-pVTZ Orca 0.0 0.0
1062 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
102 HSE06 6-31G* NWChem 0.0 0.0 100
143 OT-RSH 6-31G* NWChem 0.0 0.0 141
61 PBE 6-31G* NWChem 0.0 0.0 58
596 PBE0 6-31G* NWChem 0.0 0.0 609
636 6-31G* NWChem 0.0 0.0 650

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM