TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.211 | 3.842 eV |
| ▸ | S2 | A' | 0.085 | 3.893 eV |
| ▸ | S3 | A' | 0.035 | 4.439 eV |
| ▸ | S4 | A' | 0.151 | 4.749 eV |
| ▸ | S5 | A' | 0.457 | 4.820 eV |
| ▸ | S6 | A' | 0.102 | 4.889 eV |
| ▸ | S7 | A' | 0.568 | 5.078 eV |
| ▸ | S8 | A' | 0.288 | 5.269 eV |
| ▸ | S9 | A' | 0.750 | 5.344 eV |
| ▸ | S10 | A' | 0.079 | 5.395 eV |
| ▸ | S11 | A' | 0.019 | 5.658 eV |
| ▸ | S12 | A' | 0.149 | 5.670 eV |
| ▸ | S13 | A' | 0.188 | 5.838 eV |
| ▸ | S14 | A' | 0.087 | 5.922 eV |
| ▸ | S15 | A' | 0.021 | 5.990 eV |
| ▸ | S16 | A' | 0.012 | 6.160 eV |
| ▸ | S17 | A' | 0.015 | 6.304 eV |
| ▸ | S18 | A' | 0.511 | 6.408 eV |
| ▸ | S19 | A' | 0.689 | 6.509 eV |
| ▸ | S20 | A" | 0.000 | 6.530 eV |
| ▸ | S21 | A' | 0.167 | 6.538 eV |
| ▸ | S22 | A' | 0.100 | 6.663 eV |
| ▸ | S23 | A" | 0.000 | 6.695 eV |
| ▸ | S24 | A" | 0.000 | 6.769 eV |
| ▸ | S25 | A' | 0.387 | 6.788 eV |
| ▸ | S26 | A" | 0.001 | 6.845 eV |
| ▸ | S27 | A' | 0.249 | 6.864 eV |
| ▸ | S28 | A' | 0.078 | 6.911 eV |
| ▸ | S29 | A' | 0.058 | 6.965 eV |
| ▸ | S30 | A" | 0.000 | 7.017 eV |
| ▸ | S31 | A' | 0.160 | 7.048 eV |
| ▸ | S32 | A' | 0.049 | 7.133 eV |
| ▸ | S33 | A" | 0.002 | 7.171 eV |
| ▸ | S34 | A' | 0.219 | 7.173 eV |
| ▸ | S35 | A" | 0.000 | 7.207 eV |
| ▸ | S36 | A' | 0.452 | 7.263 eV |
| ▸ | S37 | A" | 0.001 | 7.295 eV |
| ▸ | S38 | A" | 0.000 | 7.327 eV |
| ▸ | S39 | A' | 0.317 | 7.350 eV |
| ▸ | S40 | A" | 0.006 | 7.411 eV |
| ▸ | S41 | A" | 0.003 | 7.418 eV |
| ▸ | S42 | A' | 0.150 | 7.478 eV |
| ▸ | S43 | A' | 0.039 | 7.546 eV |
| ▸ | S44 | A' | 0.003 | 7.549 eV |
| ▸ | S45 | A" | 0.000 | 7.552 eV |
| ▸ | S46 | A" | 0.000 | 7.562 eV |
| ▸ | S47 | A" | 0.000 | 7.629 eV |
| ▸ | S48 | A" | 0.000 | 7.672 eV |
| ▸ | S49 | A" | 0.001 | 7.685 eV |
| ▸ | S50 | A' | 0.060 | 7.703 eV |
| ▸ | S51 | A" | 0.000 | 7.708 eV |
| ▸ | S52 | A' | 0.120 | 7.708 eV |
| ▸ | S53 | A" | 0.000 | 7.752 eV |
| ▸ | S54 | A" | 0.001 | 7.784 eV |
| ▸ | S55 | A' | 0.059 | 7.801 eV |
| ▸ | S56 | A' | 0.090 | 7.838 eV |
| ▸ | S57 | A' | 0.091 | 7.869 eV |
| ▸ | S58 | A" | 0.001 | 7.877 eV |
| ▸ | S59 | A" | 0.001 | 7.909 eV |
| ▸ | S60 | A" | 0.003 | 7.963 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
Composition
Hole Position
| 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