6,13-Pentacenediol (C22H14O2) - #552

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.404 eV
LUMO+2 Au 0 -0.493 eV
LUMO+1 Bg 0 -0.975 eV
LUMO ● Au 0 -2.252 eV
HOMO ● Bg 2 -4.238 eV
HOMO-1 Au 2 -5.920 eV
HOMO-2 Bg 2 -6.405 eV
HOMO-3 Bg 2 -6.470 eV
HOMO-4 Au 2 -7.266 eV
HOMO-5 Au 2 -7.834 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -27135.37

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:54:08

Added 2026-07-23 15:47:05

Legacy ID 563

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