REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.642 eV | ||
| LUMO+2 | A" | 0 | 0.010 eV | ||
| LUMO+1 | A" | 0 | -0.110 eV | ||
| LUMO ● | A" | 0 | -0.864 eV | ||
| HOMO ● | A" | 2 | -6.683 eV | ||
| HOMO-1 | A" | 2 | -7.506 eV | ||
| HOMO-2 | A" | 2 | -7.925 eV | ||
| HOMO-3 | A" | 2 | -8.494 eV | ||
| HOMO-4 | A" | 2 | -8.941 eV | ||
| HOMO-5 | A" | 2 | -9.319 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:35:37
Added 2026-09-10 21:03:49
Legacy ID None
System
Full Name Dibenz[a,e]pyrene
Short Name DIBENZO(a,e)PYRENE
PubChem CID 9126
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
DB(a,e)P
Dibenzo[a,e]pyrene
Dibenzo[f,pqr]tetraphene
hexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
Naphtho[1,2,3,4-def]chrysene
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 |
|---|---|---|---|---|---|---|---|
| 1602 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix