Perylene (C20H12) - #269

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.035 eV
LUMO+2 B1u 0 -0.142 eV
LUMO+1 B1u 0 -0.429 eV
LUMO ● B2g 0 -1.890 eV
HOMO ● Au 2 -4.950 eV
HOMO-1 B3g 2 -6.555 eV
HOMO-2 B1u 2 -6.708 eV
HOMO-3 B2g 2 -6.799 eV
HOMO-4 B3g 2 -6.814 eV
HOMO-5 B1u 2 -8.526 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -20936.17

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:25:27

Added 2026-07-23 15:45:15

Legacy ID 270

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