REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B1 | 0 | 0.379 eV | ||
| LUMO+2 | A2 | 0 | 0.355 eV | ||
| LUMO+1 | B1 | 0 | -0.293 eV | ||
| LUMO ● | A2 | 0 | -1.148 eV | ||
| HOMO ● | A2 | 2 | -6.531 eV | ||
| HOMO-1 | B1 | 2 | -7.308 eV | ||
| HOMO-2 | B1 | 2 | -7.946 eV | ||
| HOMO-3 | A2 | 2 | -8.107 eV | ||
| HOMO-4 | A2 | 2 | -8.967 eV | ||
| HOMO-5 | B1 | 2 | -9.088 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:53:27
Added 2026-09-10 21:14:36
Legacy ID None
System
Full Name Dibenzo[a,l]tetracene
Short Name dibenzo(a,l)naphthacene
PubChem CID 9185
Formula C26H16
Mass 328.4 u
Point Group C2v
Orientation yz
Aliases
Dibenzo[a,l]naphthacene
hexacyclo[12.12.0.0^{3,12}.0^{4,9}.0^{16,25}.0^{19,24}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1647 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix