Pentacene-2,3-dicarbaldehyde (C24H14O2) - #1727

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 0.425 eV
LUMO+2 B2 0 -0.858 eV
LUMO+1 A2 0 -1.044 eV
LUMO ● B2 0 -2.304 eV
HOMO ● A2 2 -6.440 eV
HOMO-1 A2 2 -7.939 eV
HOMO-2 B2 2 -8.352 eV
HOMO-3 B1 2 -8.860 eV
HOMO-4 A2 2 -9.210 eV
HOMO-5 A1 2 -9.437 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29196.80

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:35:38

Legacy ID None

System

Full Name Pentacene-2,3-dicarbaldehyde

Short Name pentacene-2,3-dicarbaldehyde

Formula C24H14O2

Mass 334.4 u

Point Group C2v

Orientation zx

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1727 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM