2,10-Difluoropentacene (C22H12F2) - #1252

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 B2 0 0.978 eV
LUMO+2 A2 0 0.198 eV
LUMO+1 A2 0 -0.268 eV
LUMO ● B2 0 -1.846 eV
HOMO ● B2 2 -6.206 eV
HOMO-1 A2 2 -7.694 eV
HOMO-2 A2 2 -8.078 eV
HOMO-3 B2 2 -8.991 eV
HOMO-4 B2 2 -9.433 eV
HOMO-5 A2 2 -9.999 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:47:07

Legacy ID None

System

Full Name 2,10-Difluoropentacene

Short Name 2,10-difluoropentacene

Formula C22H12F2

Mass 314.3 u

Point Group C2v

Orientation xz

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
1252 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM