2,9-Difluoropentacene (C22H12F2) - #1274

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 Au 0 1.007 eV
LUMO+2 Au 0 0.150 eV
LUMO+1 Bg 0 -0.234 eV
LUMO ● Au 0 -1.849 eV
HOMO ● Bg 2 -6.204 eV
HOMO-1 Au 2 -7.731 eV
HOMO-2 Bg 2 -8.027 eV
HOMO-3 Bg 2 -9.053 eV
HOMO-4 Au 2 -9.370 eV
HOMO-5 Au 2 -10.028 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:51:24

Legacy ID None

System

Full Name 2,9-Difluoropentacene

Short Name 2,9-difluoropentacene

Formula C22H12F2

Mass 314.3 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
1274 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM