6,13-Diphenylpentacene (C34H22) - #1803

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 B2g 0 0.760 eV
LUMO+2 Au 0 0.227 eV
LUMO+1 B2g 0 0.030 eV
LUMO ● B1u 0 -1.629 eV
HOMO ● B3g 2 -5.904 eV
HOMO-1 Au 2 -7.418 eV
HOMO-2 B2g 2 -7.845 eV
HOMO-3 B1g 2 -8.461 eV
HOMO-4 B3u 2 -8.495 eV
HOMO-5 B2g 2 -8.633 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35601.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:33:58

Added 2026-09-14 07:03:40

Legacy ID None

System

Full Name 6,13-Diphenylpentacene

Short Name 6,13-diphenylpentacene

PubChem CID 11201250

Formula C34H22

Mass 430.6 u

Point Group D2h

Orientation xy

Aliases Pentacene, 6,13-diphenyl-

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1803 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM