Chrysene (C18H12) - #173

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 4.570 eV
LUMO+2 Au 0 4.543 eV
LUMO+1 Au 0 3.268 eV
LUMO ● Bg 0 3.145 eV
HOMO ● Bg 1 1.711 eV
HOMO-1 Au 1 -1.626 eV
HOMO-2 Au 1 -2.101 eV
HOMO-3 Bg 1 -2.626 eV
HOMO-4 Bg 1 -3.469 eV
HOMO-5 Au 1 -3.668 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -18861.83

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:46:41

Added 2026-07-23 15:44:48

Legacy ID 172

System

Full Name Chrysene

Short Name 4phenacene

Formula C18H12

Mass 228.3 u

Point Group C2h

Orientation yx

Further Reading

Further Reading Chrysene

  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
25 B3LYP 6-31G* NWChem 0.0 0.0 18
173 6-31G* NWChem -1.0 0.5 172
747 cc-pVTZ NWChem 0.0 0.0
980 cc-pVTZ Orca 0.0 0.0
1043 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
107 HSE06 6-31G* NWChem 0.0 0.0 105
145 OT-RSH 6-31G* NWChem 0.0 0.0 143
66 PBE 6-31G* NWChem 0.0 0.0 63
598 PBE0 6-31G* NWChem 0.0 0.0 611
638 6-31G* NWChem 0.0 0.0 652

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM