REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.245 eV | ||
| LUMO+2 | A" | 0 | 0.779 eV | ||
| LUMO+1 | A" | 0 | -0.026 eV | ||
| LUMO ● | A" | 0 | -0.832 eV | ||
| HOMO ● | A" | 2 | -7.139 eV | ||
| HOMO-1 | A" | 2 | -7.289 eV | ||
| HOMO-2 | A" | 2 | -7.621 eV | ||
| HOMO-3 | A" | 2 | -8.797 eV | ||
| HOMO-4 | A" | 2 | -9.066 eV | ||
| HOMO-5 | A" | 2 | -9.669 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:55:55
Added 2026-09-10 19:34:27
Legacy ID None
System
Full Name 1,3-Dimethylbenzo[b]fluoranthene
Short Name 1,3-dimethylbenzo(b)fluoranthene
PubChem CID 13440492
Formula C22H16
Mass 280.4 u
Point Group Cs
Orientation xy
Aliases
1,3-Dimethylbenz[e]acephenanthrylene
Benz(e)acephenanthrylene, 1,3-dimethyl-
Benz[e]acephenanthrylene, 1,3-dimethyl-
BENZO(B)FLUORANTHENE, 1,3-DIMETHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1180 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix