REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.730 eV | ||
| LUMO+2 | A" | 0 | 0.530 eV | ||
| LUMO+1 | A" | 0 | -0.592 eV | ||
| LUMO ● | A" | 0 | -1.038 eV | ||
| HOMO ● | A" | 2 | -6.869 eV | ||
| HOMO-1 | A" | 2 | -7.456 eV | ||
| HOMO-2 | A" | 2 | -7.647 eV | ||
| HOMO-3 | A" | 2 | -8.507 eV | ||
| HOMO-4 | A" | 2 | -8.826 eV | ||
| HOMO-5 | A" | 2 | -9.515 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:55:23
Added 2026-09-10 21:18:41
Legacy ID None
System
Full Name Naphtho[2,3-b]fluoranthene
Short Name dibenzo(e,k)acephenanthrylene
PubChem CID 164564
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation yx
Aliases
Dibenz[e,k]acephenanthrylene
dibenzo[e,k]acephenanthrylene
hexacyclo[11.10.1.0^{2,11}.0^{4,9}.0^{14,19}.0^{20,24}]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
indeno[1,2,3-de]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1660 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix