6,13-Dibromopentacene (C22H12Br2) - #1801

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2u 0 0.927 eV
LUMO+2 Au 0 -0.036 eV
LUMO+1 B1g 0 -0.257 eV
LUMO ● B2u 0 -2.064 eV
HOMO ● B3g 2 -6.265 eV
HOMO-1 Au 2 -7.760 eV
HOMO-2 B1g 2 -8.230 eV
HOMO-3 B3g 2 -8.584 eV
HOMO-4 B2u 2 -9.346 eV
HOMO-5 B2g 2 -9.690 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -163096.10

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:02:58

Legacy ID None

System

Full Name 6,13-Dibromopentacene

Short Name 6,13-dibromopentacene

Formula C22H12Br2

Mass 436.1 u

Point Group D2h

Orientation xz

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
1801 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM