5,6-Diphenyltetracene (C30H20) - #1796

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 B1 0 0.497 eV
LUMO+2 A1 0 0.492 eV
LUMO+1 B1 0 0.189 eV
LUMO ● A2 0 -1.294 eV
HOMO ● A2 2 -6.222 eV
HOMO-1 B2 2 -7.808 eV
HOMO-2 B1 2 -7.896 eV
HOMO-3 B1 2 -7.968 eV
HOMO-4 A2 2 -8.067 eV
HOMO-5 A1 2 -8.765 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31421.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:00:24

Legacy ID None

System

Full Name 5,6-Diphenyltetracene

Short Name 5,6-diphenyltetracene

Formula C30H20

Mass 380.5 u

Point Group C2v

Orientation yz

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
1796 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM