Hexabenzocoronene (C42H18) - #768

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1u 0 -1.000 eV
LUMO+2 B2g 0 -1.845 eV
LUMO+1 Au 0 -1.917 eV
LUMO ● B1u 0 -1.917 eV
HOMO ● B2g 2 -5.501 eV
HOMO-1 B3g 2 -5.501 eV
HOMO-2 Au 2 -5.871 eV
HOMO-3 B3g 2 -6.871 eV
HOMO-4 B2g 2 -6.966 eV
HOMO-5 B3g 2 -6.966 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -43865.20

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 16:03:00

Added 2026-07-29 09:23:37

Legacy ID None

System

Full Name Hexabenzocoronene

Short Name HBC

Formula C42H18

Mass 522.6 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Hexabenzocoronene

  1. Different views on the electronic structure of nanoscale graphene - Planar molecule versus quantum dot

    M. Wießner, N. Rodriguez-Lastra, J. Ziroff, F. Forster, P. Puschnig, L. Dössel, K. Müllen, A. Schöll, and F. Reinert

    New J. Phys. 14, 113008 (2012)

    doi.org/10.1088/1367-2630/14/11/113008

  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. 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

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
31 B3LYP 6-31G* NWChem 0.0 0.0 24
179 6-31G* NWChem -1.0 0.5 178
768 cc-pVTZ NWChem 0.0 0.0
889 cc-pVTZ Orca 0.0 0.0
113 HSE06 6-31G* NWChem 0.0 0.0 111
150 OT-RSH 6-31G* NWChem 0.0 0.0 148
72 PBE 6-31G* NWChem 0.0 0.0 69
603 PBE0 6-31G* NWChem 0.0 0.0 616
642 6-31G* NWChem 0.0 0.0 657

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM