6,13-Dichloropentacene (C22H12Cl2) - #1802

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 0.967 eV
LUMO+2 Au 0 -0.005 eV
LUMO+1 B1g 0 -0.237 eV
LUMO ● B2u 0 -2.025 eV
HOMO ● B3g 2 -6.219 eV
HOMO-1 Au 2 -7.741 eV
HOMO-2 B1g 2 -8.212 eV
HOMO-3 B3g 2 -8.660 eV
HOMO-4 B2u 2 -9.411 eV
HOMO-5 Au 2 -9.961 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48043.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:03:19

Legacy ID None

System

Full Name 6,13-Dichloropentacene

Short Name 6,13-dichloropentacene

Formula C22H12Cl2

Mass 347.2 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
1802 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM