Pentacene-tetrone (C22H10O4) - #908

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 -1.469 eV
LUMO+2 B1u 0 -2.552 eV
LUMO+1 B2g 0 -2.749 eV
LUMO ● Au 0 -3.542 eV
HOMO ● B1g 2 -7.367 eV
HOMO-1 B3u 2 -7.489 eV
HOMO-2 B2g 2 -7.624 eV
HOMO-3 Au 2 -7.662 eV
HOMO-4 B3g 2 -7.670 eV
HOMO-5 B2u 2 -7.673 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -31158.19

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:16:26

Legacy ID None

System

Full Name Pentacene-tetrone

Short Name P4O

Formula C22H10O4

Mass 338.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Pentacene-tetrone

  1. When Aromaticity Falls Short in Molecule-Surface Interactions

    J. Brandhoff, R. K. Berger, F. Otto, M. Schaal, L. Brill, O. T. Hofmann, P. Puschnig, T. Fritz, and R. Forker

    J. Phys. Chem. C (2025)

    doi.org/10.1021/acs.jpcc.5c05441

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
908 B3LYP cc-pVTZ Orca 0.0 0.0

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM