6,13-Pentacenequinone (C22H12O2) - #1056

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 0.159 eV
LUMO+2 B3g 0 -0.399 eV
LUMO+1 B1u 0 -1.449 eV
LUMO ● B2g 0 -1.652 eV
HOMO ● Au 2 -7.819 eV
HOMO-1 B2g 2 -7.839 eV
HOMO-2 B3g 2 -8.538 eV
HOMO-3 B1u 2 -8.810 eV
HOMO-4 B1g 2 -8.903 eV
HOMO-5 B2u 2 -9.242 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27092.08

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:03:59

Legacy ID None

System

Full Name 6,13-Pentacenequinone

Short Name P2O

Formula C22H12O2

Mass 308.3 u

Point Group D2h

Orientation yx

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
906 B3LYP cc-pVTZ Orca 0.0 0.0
1056 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM