6,13-Pentacenequinone (C22H12O2) - #548

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -1.361 eV
LUMO+2 B3g 0 -2.000 eV
LUMO+1 B1u 0 -2.836 eV
LUMO ● B2g 0 -3.070 eV
HOMO ● B1g 2 -5.429 eV
HOMO-1 B2g 2 -5.585 eV
HOMO-2 Au 2 -5.600 eV
HOMO-3 B2u 2 -5.680 eV
HOMO-4 B3g 2 -6.267 eV
HOMO-5 B1u 2 -6.432 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -27070.93

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:53:20

Added 2026-07-23 15:47:04

Legacy ID 559

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