Chrysene (C18H12) - #747

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Bg 0 0.274 eV
LUMO+2 Au 0 -0.858 eV
LUMO+1 Bg 0 -1.192 eV
LUMO ● Bg 0 -1.560 eV
HOMO ● Au 2 -5.807 eV
HOMO-1 Au 2 -6.297 eV
HOMO-2 Bg 2 -6.753 eV
HOMO-3 Bg 2 -7.636 eV
HOMO-4 Au 2 -7.863 eV
HOMO-5 Ag 2 -8.805 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -18868.68

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 08:50:21

Added 2026-07-28 09:26:06

Legacy ID None

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