REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.648 eV | ||
| LUMO+2 | A" | 0 | 0.489 eV | ||
| LUMO+1 | A" | 0 | -0.055 eV | ||
| LUMO ● | A" | 0 | -1.545 eV | ||
| HOMO ● | A" | 2 | -6.661 eV | ||
| HOMO-1 | A" | 2 | -7.599 eV | ||
| HOMO-2 | A" | 2 | -7.664 eV | ||
| HOMO-3 | A" | 2 | -8.757 eV | ||
| HOMO-4 | A" | 2 | -8.849 eV | ||
| HOMO-5 | A" | 2 | -9.506 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:27:31
Added 2026-09-10 20:32:35
Legacy ID None
System
Full Name Indeno[1,7-ab]pyrene
Short Name CID130799
PubChem CID 130799
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
Benzo[def]cyclopenta[hi]chrysene
Benzo[pqr]cyclopenta[ij]tetraphene
hexacyclo[11.6.2.1^{2,5}.0^{10,20}.0^{17,21}.0^{9,22}]docosa-1,3,5(22),6,8,10(20),11,13(21),14,16,18-undecaene
Naphtho[2,1,8-hij]acephenanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1477 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix