1,7-Diphenylcoronene (C36H20) - #1775

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Au 0 0.542 eV
LUMO+2 Au 0 0.426 eV
LUMO+1 Bg 0 -0.626 eV
LUMO ● Bg 0 -0.673 eV
HOMO ● Au 2 -6.812 eV
HOMO-1 Au 2 -6.874 eV
HOMO-2 Bg 2 -8.363 eV
HOMO-3 Bg 2 -8.402 eV
HOMO-4 Bu 2 -8.477 eV
HOMO-5 Ag 2 -8.479 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37644.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:53:37

Legacy ID None

System

Full Name 1,7-Diphenylcoronene

Short Name 1,7-diphenylcoronene

Formula C36H20

Mass 452.6 u

Point Group C2h

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
1775 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM