Perylene (C20H12) - #766

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.321 eV
LUMO+2 B1u 0 -0.536 eV
LUMO+1 B1u 0 -0.848 eV
LUMO ● B2g 0 -2.203 eV
HOMO ● Au 2 -5.225 eV
HOMO-1 B3g 2 -6.833 eV
HOMO-2 B1u 2 -7.004 eV
HOMO-3 B2g 2 -7.087 eV
HOMO-4 B3g 2 -7.098 eV
HOMO-5 B1u 2 -8.827 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -20943.39

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 15:59:46

Added 2026-07-29 09:23:06

Legacy ID None

System

Full Name Perylene

Short Name perylene

Formula C20H12

Mass 252.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Perylene

  1. Photoelectron Angular Distribution Induced by Weak Intermolecular Interaction in Highly-Ordered Aromatic Molecules

    H. Yamane and N. Kosugi

    The Journal of Physical Chemistry C (2018)

    doi.org/10.1021/acs.jpcc.8b08346

  2. Observation of Hole States at Perylene/Au(110) and Au(111) Interfaces

    O. Endo, F. Matsui, S. Kera, W. Chun, M. Nakamura, K. Amemiya, and H. Ozaki

    The Journal of Physical Chemistry C(0) (2022)

    doi.org/10.1021/acs.jpcc.2c04060

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
269 B3LYP 6-31G* NWChem 0.0 0.0 270
766 cc-pVTZ NWChem 0.0 0.0
888 cc-pVTZ Orca 0.0 0.0
273 HSE06 6-31G* NWChem 0.0 0.0 274
271 PBE 6-31G* NWChem 0.0 0.0 272
613 PBE0 6-31G* NWChem 0.0 0.0 626
652 6-31G* NWChem 0.0 0.0 667

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM