Hexacene (C26H16) - #19

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 -0.189 eV
LUMO+2 B2g 0 -0.476 eV
LUMO+1 B1u 0 -1.343 eV
LUMO ● B3g 0 -2.610 eV
HOMO ● Au 2 -4.408 eV
HOMO-1 B2g 2 -5.535 eV
HOMO-2 B1u 2 -6.362 eV
HOMO-3 Au 2 -6.556 eV
HOMO-4 B3g 2 -7.253 eV
HOMO-5 B2g 2 -7.391 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -27222.61

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:24:53

Added 2026-07-23 15:44:07

Legacy ID 12

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