6,13-Bis(2,6-dimethylphenyl)pentacene (C38H30) - #2106

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 B1g 0 0.885 eV
LUMO+2 Au 0 0.284 eV
LUMO+1 B3g 0 0.003 eV
LUMO ● B1u 0 -1.695 eV
HOMO ● B2g 2 -5.946 eV
HOMO-1 Au 2 -7.468 eV
HOMO-2 B3g 2 -7.882 eV
HOMO-3 Au 2 -8.074 eV
HOMO-4 B3g 2 -8.080 eV
HOMO-5 B1g 2 -8.151 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39879.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:43:26

Added 2026-09-15 07:30:28

Legacy ID None

System

Full Name 6,13-Bis(2,6-dimethylphenyl)pentacene

Short Name 6,13-bis(2,6-dimethylphenyl)pentacene

Formula C38H30

Mass 486.7 u

Point Group D2h

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
2106 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM