3,10-Dimethylperylene (C22H16) - #1326

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 A2 0 0.952 eV
LUMO+2 B1 0 0.938 eV
LUMO+1 B1 0 0.363 eV
LUMO ● B1 0 -1.083 eV
HOMO ● A2 2 -6.271 eV
HOMO-1 A2 2 -8.146 eV
HOMO-2 B1 2 -8.296 eV
HOMO-3 A2 2 -8.349 eV
HOMO-4 B1 2 -8.360 eV
HOMO-5 B1 2 -10.143 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23062.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:00:39

Legacy ID None

System

Full Name 3,10-Dimethylperylene

Short Name 3,10-dimethylperylene

Formula C22H16

Mass 280.4 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
1326 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM