Dibenzo[a,j]tetracene (C26H16) - #1645

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.558 eV
LUMO+2 Au 0 0.249 eV
LUMO+1 Bg 0 -0.286 eV
LUMO ● Bg 0 -1.148 eV
HOMO ● Au 2 -6.525 eV
HOMO-1 Au 2 -7.351 eV
HOMO-2 Bg 2 -7.779 eV
HOMO-3 Bg 2 -8.357 eV
HOMO-4 Au 2 -8.652 eV
HOMO-5 Au 2 -9.474 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27209.86

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 23:02:57

Added 2026-09-10 21:13:58

Legacy ID None

System

Full Name Dibenzo[a,j]tetracene

Short Name dibenzo(a,j)naphthacene

PubChem CID 9186

Formula C26H16

Mass 328.4 u

Point Group C2h

Orientation xy

Aliases Dibenzo[a,j]naphthacene
hexacyclo[12.12.0.0^{3,12}.0^{4,9}.0^{16,25}.0^{17,22}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

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
1645 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM