Picene (C22H14) - #174

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A2 0 3.979 eV
LUMO+2 A2 0 3.379 eV
LUMO+1 B2 0 2.869 eV
LUMO ● B2 0 2.389 eV
HOMO ● A2 1 1.501 eV
HOMO-1 B2 1 -1.833 eV
HOMO-2 A2 1 -2.215 eV
HOMO-3 A2 1 -2.744 eV
HOMO-4 B2 1 -3.401 eV
HOMO-5 B2 1 -3.661 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -23042.71

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:46:57

Added 2026-07-23 15:44:48

Legacy ID 173

System

Full Name Picene

Short Name 5phenacene

Formula C22H14

Mass 278.4 u

Point Group C2v

Orientation xz

Further Reading

Further Reading Picene

  1. Impact of molecular orbital distribution on photoelectron intensity for picene film

    Y. Liu, D. Ikeda, S. Nagamatsu, T. Nishi, N. Ueno, and S. Kera

    J. Electron Spectrosc. Relat. Phenom. 195, 287 (2014)

    doi.org/10.1016/j.elspec.2014.06.003

  2. 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

  3. Insight into the unit cell: Structure of picene thin films on Ag(100) revealed with complementary methods

    T. Huempfner, M. Hafermann, C. Udhardt, F. Otto, R. Forker, and T. Fritz

    The Journal of Chemical Physics 145(17), 174706 (2016)

    doi.org/10.1063/1.4966200

  4. Photoemission Tomography of a One-Dimensional Row Structure of a Flat-Lying Picene Multilayer on Ag(110)

    M. Iwasawa, S. Kobayashi, M. Sasaki, Y. Hasegawa, H. Ishii, F. Matsui, S. Kera, and Y. Yamada

    The Journal of Physical Chemistry Letters, 1512 (2022)

    doi.org/10.1021/acs.jpclett.1c03821

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
26 B3LYP 6-31G* NWChem 0.0 0.0 19
174 6-31G* NWChem -1.0 0.5 173
748 cc-pVTZ NWChem 0.0 0.0
981 cc-pVTZ Orca 0.0 0.0
1044 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
108 HSE06 6-31G* NWChem 0.0 0.0 106
146 OT-RSH 6-31G* NWChem 0.0 0.0 144
67 PBE 6-31G* NWChem 0.0 0.0 64
599 PBE0 6-31G* NWChem 0.0 0.0 612
639 6-31G* NWChem 0.0 0.0 653

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM