REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.055 eV | ||
| LUMO+2 | A" | 0 | 0.247 eV | ||
| LUMO+1 | A" | 0 | -0.564 eV | ||
| LUMO ● | A" | 0 | -0.874 eV | ||
| HOMO ● | A" | 2 | -6.909 eV | ||
| HOMO-1 | A" | 2 | -7.510 eV | ||
| HOMO-2 | A" | 2 | -7.747 eV | ||
| HOMO-3 | A" | 2 | -8.169 eV | ||
| HOMO-4 | A" | 2 | -9.088 eV | ||
| HOMO-5 | A" | 2 | -9.555 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:55:39
Added 2026-09-10 21:16:25
Legacy ID None
System
Full Name Dibenzo[b,k]fluoranthene
Short Name dibenzo(b,k)fluoranthene
PubChem CID 43254
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[11.10.1.0^{3,8}.0^{9,24}.0^{14,23}.0^{16,21}]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene
Naphth[2,3-e]acephenanthrylene
Naphtho[2,3-e]acephenanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1653 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix