1,4,8,11-Tetramethyl-6,13-diphenylpentacene (C38H30) - #2099

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 0.790 eV
LUMO+2 Au 0 0.284 eV
LUMO+1 B2g 0 0.081 eV
LUMO ● B1u 0 -1.514 eV
HOMO ● B3g 2 -5.843 eV
HOMO-1 Au 2 -7.139 eV
HOMO-2 B2g 2 -7.744 eV
HOMO-3 B3g 2 -8.145 eV
HOMO-4 B1g 2 -8.437 eV
HOMO-5 B3u 2 -8.477 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39879.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:34:46

Added 2026-09-15 07:26:01

Legacy ID None

System

Full Name 1,4,8,11-Tetramethyl-6,13-diphenylpentacene

Short Name 1,4,8,11-tetramethyl-6,13-diphenylpentacene

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
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Atoms

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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2099 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM