6,13-Pentacenediol (C22H14O2) - #554

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.415 eV
LUMO+2 Au 0 -1.109 eV
LUMO+1 Bg 0 -1.667 eV
LUMO ● Au 0 -2.759 eV
HOMO ● Bg 2 -3.726 eV
HOMO-1 Au 2 -5.250 eV
HOMO-2 Bg 2 -5.580 eV
HOMO-3 Bg 2 -5.824 eV
HOMO-4 Au 2 -6.423 eV
HOMO-5 Bg 2 -6.910 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -27102.32

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:54:31

Added 2026-07-23 15:47:05

Legacy ID 565

System

Full Name 6,13-Pentacenediol

Short Name 5A2Q2H

Formula C22H14O2

Mass 310.4 u

Point Group C2h

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
552 B3LYP 6-31G* NWChem 0.0 0.0 563
554 PBE 6-31G* NWChem 0.0 0.0 565

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM