Hexacene (C26H16) - #508

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.426 eV
LUMO+2 B3g 0 -0.443 eV
LUMO+1 B2g 0 -0.448 eV
LUMO ● B1u 0 -1.650 eV
HOMO ● B3g 1 -3.748 eV
HOMO-1 Au 1 -4.880 eV
HOMO-2 B2g 1 -5.741 eV
HOMO-3 B1u 1 -6.404 eV
HOMO-4 Au 1 -6.769 eV
HOMO-5 B3g 1 -7.441 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 1.0

Total Energy [eV] -27221.95

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:36:56

Added 2026-07-23 15:46:42

Legacy ID 519

System

Full Name Hexacene

Short Name 6A

Formula C26H16

Mass 328.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Hexacene

  1. Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer

    M. S. Sättele, A. Windischbacher, K. Greulich, L. Egger, A. Haags, H. Kirschner, R. Ovsyannikov, E. Giangrisostomi, A. Gottwald, M. Richter, S. Soubatch, F. S. Tautz, M. G. Ramsey, P. Puschnig, G. Koller, H. F. Bettinger, T. Chassé, and H. Peisert

    J. Phys. Chem. C 126, 5036 (2022)

    doi.org/10.1021/acs.jpcc.2c00081

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
19 B3LYP 6-31G* NWChem 0.0 0.0 12
167 6-31G* NWChem -1.0 0.5 166
508 6-31G* NWChem 0.0 1.0 519
734 cc-pVTZ NWChem 0.0 0.0
865 cc-pVTZ Orca 0.0 0.0
1061 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
101 HSE06 6-31G* NWChem 0.0 0.0 99
142 OT-RSH 6-31G* NWChem 0.0 0.0 140
60 PBE 6-31G* NWChem 0.0 0.0 57
595 PBE0 6-31G* NWChem 0.0 0.0 608
635 6-31G* NWChem 0.0 0.0 649

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM