6,13-Dimethoxypentacene (C24H18O2) - #1389

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 Bu 0 1.265 eV
LUMO+2 Au 0 0.275 eV
LUMO+1 Bg 0 -0.021 eV
LUMO ● Bu 0 -1.661 eV
HOMO ● Ag 2 -5.870 eV
HOMO-1 Au 2 -7.498 eV
HOMO-2 Bg 2 -7.935 eV
HOMO-3 Ag 2 -8.540 eV
HOMO-4 Bu 2 -9.226 eV
HOMO-5 Bg 2 -9.433 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29261.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:12:56

Legacy ID None

System

Full Name 6,13-Dimethoxypentacene

Short Name 6,13-dimethoxypentacene

Formula C24H18O2

Mass 338.4 u

Point Group C2h

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
1389 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM