REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.276 eV | ||
| LUMO+2 | A" | 0 | 0.708 eV | ||
| LUMO+1 | A" | 0 | -0.144 eV | ||
| LUMO ● | A" | 0 | -0.868 eV | ||
| HOMO ● | A" | 2 | -7.192 eV | ||
| HOMO-1 | A" | 2 | -7.486 eV | ||
| HOMO-2 | A" | 2 | -7.687 eV | ||
| HOMO-3 | A" | 2 | -8.833 eV | ||
| HOMO-4 | A" | 2 | -9.022 eV | ||
| HOMO-5 | A" | 2 | -9.865 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:38:01
Added 2026-09-10 19:32:13
Legacy ID None
System
Full Name 12-Methylbenzo[b]fluoranthene
Short Name 12-methylbenzo(b)fluoranthrene
PubChem CID 175644
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation yx
Aliases
12-Methylbenz[e]acephenanthrylene
12-Methylbenzo[e]acephenanthrylene
Benz(e)acephenanthrylene, 12-methyl-
Benz[e]acephenanthrylene, 12-methyl-
Benzo[b]fluoranthene, 12-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1170 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix