REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.948 eV | ||
| LUMO+2 | A" | 0 | 0.591 eV | ||
| LUMO+1 | A" | 0 | 0.208 eV | ||
| LUMO ● | A" | 0 | -1.392 eV | ||
| HOMO ● | A" | 2 | -6.782 eV | ||
| HOMO-1 | A" | 2 | -7.563 eV | ||
| HOMO-2 | A" | 2 | -8.154 eV | ||
| HOMO-3 | A" | 2 | -8.588 eV | ||
| HOMO-4 | A" | 2 | -9.295 eV | ||
| HOMO-5 | A" | 2 | -10.317 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:21:18
Added 2026-09-10 20:57:09
Legacy ID None
System
Full Name Benzo[a]fluoranthene
Short Name benzo(a)fluoranthene
PubChem CID 9146
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
benz[a]aceanthrylene
Benzo[a]aceanthrylene
Dibenzo[c,lm]fluorene
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-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 |
|---|---|---|---|---|---|---|---|
| 1572 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix