Decacyclo[20.20.0.02,19.04,17.06,15.08,13.023,40.025,38.027,36.029,34]dotetraconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaene (C42H24) - #2369

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 Bg 0 -0.054 eV
LUMO+2 Bg 0 -0.206 eV
LUMO+1 Au 0 -1.450 eV
LUMO ● Bg 0 -1.878 eV
HOMO ● Au 2 -5.866 eV
HOMO-1 Bg 2 -6.270 eV
HOMO-2 Au 2 -7.350 eV
HOMO-3 Au 2 -7.619 eV
HOMO-4 Bg 2 -7.884 eV
HOMO-5 Bg 2 -8.225 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43929.40

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:59:12

Added 2026-09-15 11:37:02

Legacy ID None

System

Full Name Decacyclo[20.20.0.02,19.04,17.06,15.08,13.023,40.025,38.027,36.029,34]dotetraconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaene

Short Name pentacenopentacene

Formula C42H24

Mass 528.7 u

Point Group C2h

Orientation xy

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
2369 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM