REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.082 eV | ||
| LUMO+2 | A" | 0 | 0.746 eV | ||
| LUMO+1 | A" | 0 | -0.214 eV | ||
| LUMO ● | A" | 0 | -0.911 eV | ||
| HOMO ● | A" | 2 | -7.289 eV | ||
| HOMO-1 | A" | 2 | -7.518 eV | ||
| HOMO-2 | A" | 2 | -7.756 eV | ||
| HOMO-3 | A" | 2 | -8.895 eV | ||
| HOMO-4 | A" | 2 | -9.191 eV | ||
| HOMO-5 | A" | 2 | -9.913 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20923.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:11:43
Added 2026-09-10 20:24:41
Legacy ID None
System
Full Name Benz[b]fluoranthene
Short Name Benzo(B)Fluoranthene
PubChem CID 9153
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
B(b)F
benz[e]acephenanthrylen
Benz[e]acephenanthrylene
Benz[e]acephenanthrylene-
Benzo (b) fluoranthene
Benzo[b]fluoranthene
benzo[e]acephenanthrylene
Benzo[e]fluoranthene
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1445 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix