6,13-Pentacenequinone (C22H12O2) - #549

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.647 eV
LUMO+2 B3g 0 -1.281 eV
LUMO+1 B1u 0 -2.187 eV
LUMO ● B2g 0 -2.457 eV
HOMO ● Au 2 -6.226 eV
HOMO-1 B2g 2 -6.237 eV
HOMO-2 B1g 2 -6.813 eV
HOMO-3 B3g 2 -6.924 eV
HOMO-4 B2u 2 -7.089 eV
HOMO-5 B1u 2 -7.138 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -27103.85

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:53:33

Added 2026-07-23 15:47:05

Legacy ID 560

System

Full Name 6,13-Pentacenequinone

Short Name 5A2Q

Formula C22H12O2

Mass 308.3 u

Point Group D2h

Orientation yx

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
549 B3LYP 6-31G* NWChem 0.0 0.0 560
548 PBE 6-31G* NWChem 0.0 0.0 559

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM