REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.831 eV | ||
| LUMO+2 | A" | 0 | 0.655 eV | ||
| LUMO+1 | A" | 0 | 0.104 eV | ||
| LUMO ● | A" | 0 | -1.186 eV | ||
| HOMO ● | A" | 2 | -7.033 eV | ||
| HOMO-1 | A" | 2 | -7.420 eV | ||
| HOMO-2 | A" | 2 | -8.325 eV | ||
| HOMO-3 | A" | 2 | -8.423 eV | ||
| HOMO-4 | A" | 2 | -9.105 eV | ||
| HOMO-5 | A" | 2 | -10.143 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:20:37
Added 2026-09-10 20:25:45
Legacy ID None
System
Full Name Benz[j]fluoranthene
Short Name Benzo(J)Fluoranthene
PubChem CID 9152
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
B(j)F
Benzo[j]fluoranthene
Benzo[l]fluoranthene
Dibenzo[a,jk]fluorene
pentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1450 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix