1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene (C40H26) - #2092

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 Ag 0 0.152 eV
LUMO+2 Au 0 0.103 eV
LUMO+1 Ag 0 -0.688 eV
LUMO ● Au 0 -0.709 eV
HOMO ● Ag 2 -6.785 eV
HOMO-1 Au 2 -6.798 eV
HOMO-2 Ag 2 -7.750 eV
HOMO-3 Au 2 -7.781 eV
HOMO-4 Ag 2 -7.938 eV
HOMO-5 Ag 2 -8.326 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41889.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:43:53

Added 2026-09-15 07:17:55

Legacy ID None

System

Full Name 1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene

Short Name 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene

Formula C40H26

Mass 506.6 u

Point Group Ci

Orientation xy

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
2092 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM