1,2-Difluorocoronene (C24H10F2) - #1105

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 0.401 eV
LUMO+2 B2 0 0.303 eV
LUMO+1 A2 0 -0.848 eV
LUMO ● B2 0 -0.902 eV
HOMO ● B2 2 -7.061 eV
HOMO-1 A2 2 -7.126 eV
HOMO-2 B2 2 -8.556 eV
HOMO-3 A2 2 -8.686 eV
HOMO-4 A2 2 -9.124 eV
HOMO-5 B2 2 -9.254 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30474.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 09:29:11

Legacy ID None

System

Full Name 1,2-Difluorocoronene

Short Name 1,2-difluorocoronene

Formula C24H10F2

Mass 336.3 u

Point Group C2v

Orientation zx

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
1105 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM