6-Phenacene (C26H16) - #175

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 3.116 eV
LUMO+2 Bg 0 3.003 eV
LUMO+1 Bg 0 2.262 eV
LUMO ● Au 0 2.146 eV
HOMO ● Bg 1 1.151 eV
HOMO-1 Au 1 -2.059 eV
HOMO-2 Au 1 -2.451 eV
HOMO-3 Bg 1 -2.728 eV
HOMO-4 Au 1 -3.493 eV
HOMO-5 Bg 1 -3.533 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -27223.72

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:47:15

Added 2026-07-23 15:44:48

Legacy ID 174

System

Full Name 6-Phenacene

Short Name 6phenacene

Formula C26H16

Mass 328.4 u

Point Group C2h

Orientation yx

Further Reading

Further Reading 6-Phenacene

  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

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
27 B3LYP 6-31G* NWChem 0.0 0.0 20
175 6-31G* NWChem -1.0 0.5 174
749 cc-pVTZ NWChem 0.0 0.0
877 cc-pVTZ Orca 0.0 0.0
1045 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
109 HSE06 6-31G* NWChem 0.0 0.0 107
147 OT-RSH 6-31G* NWChem 0.0 0.0 145
68 PBE 6-31G* NWChem 0.0 0.0 65
600 PBE0 6-31G* NWChem 0.0 0.0 613
640 6-31G* NWChem 0.0 0.0 654

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM