5-(4-Tetracen-5-ylphenyl)tetracene (C42H26) - #2098

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 B2 0 0.361 eV
LUMO+2 A2 0 0.177 eV
LUMO+1 B2 0 -1.332 eV
LUMO ● A2 0 -1.347 eV
HOMO ● B2 2 -6.305 eV
HOMO-1 A2 2 -6.327 eV
HOMO-2 B2 2 -7.972 eV
HOMO-3 A2 2 -7.982 eV
HOMO-4 B2 2 -8.001 eV
HOMO-5 A2 2 -8.048 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43961.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:01:38

Added 2026-09-15 07:24:59

Legacy ID None

System

Full Name 5-(4-Tetracen-5-ylphenyl)tetracene

Short Name 1,4-di(tetracen-5-yl)benzene

Formula C42H26

Mass 530.7 u

Point Group C2v

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
2098 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM