TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.144 | 3.439 eV |
| ▸ | S2 | A' | 0.017 | 3.830 eV |
| ▸ | S3 | A' | 0.213 | 3.860 eV |
| ▸ | S4 | A' | 0.270 | 4.473 eV |
| ▸ | S5 | A' | 0.165 | 4.798 eV |
| ▸ | S6 | A' | 0.323 | 4.923 eV |
| ▸ | S7 | A' | 0.040 | 5.128 eV |
| ▸ | S8 | A' | 0.684 | 5.272 eV |
| ▸ | S9 | A' | 0.402 | 5.357 eV |
| ▸ | S10 | A' | 0.389 | 5.498 eV |
| ▸ | S11 | A' | 0.136 | 5.541 eV |
| ▸ | S12 | A' | 0.541 | 5.719 eV |
| ▸ | S13 | A' | 0.262 | 5.921 eV |
| ▸ | S14 | A' | 0.175 | 5.998 eV |
| ▸ | S15 | A' | 0.534 | 6.115 eV |
| ▸ | S16 | A' | 0.149 | 6.147 eV |
| ▸ | S17 | A" | 0.000 | 6.230 eV |
| ▸ | S18 | A' | 0.069 | 6.235 eV |
| ▸ | S19 | A" | 0.000 | 6.360 eV |
| ▸ | S20 | A' | 0.115 | 6.402 eV |
| ▸ | S21 | A' | 0.030 | 6.495 eV |
| ▸ | S22 | A' | 0.162 | 6.553 eV |
| ▸ | S23 | A' | 0.008 | 6.628 eV |
| ▸ | S24 | A' | 0.489 | 6.700 eV |
| ▸ | S25 | A' | 0.143 | 6.751 eV |
| ▸ | S26 | A' | 0.410 | 6.809 eV |
| ▸ | S27 | A" | 0.000 | 6.814 eV |
| ▸ | S28 | A" | 0.000 | 6.906 eV |
| ▸ | S29 | A" | 0.000 | 6.953 eV |
| ▸ | S30 | A" | 0.000 | 6.970 eV |
| ▸ | S31 | A' | 0.062 | 6.990 eV |
| ▸ | S32 | A' | 0.074 | 7.035 eV |
| ▸ | S33 | A" | 0.000 | 7.109 eV |
| ▸ | S34 | A' | 0.175 | 7.261 eV |
| ▸ | S35 | A' | 0.029 | 7.293 eV |
| ▸ | S36 | A" | 0.000 | 7.307 eV |
| ▸ | S37 | A' | 0.001 | 7.363 eV |
| ▸ | S38 | A" | 0.001 | 7.365 eV |
| ▸ | S39 | A" | 0.000 | 7.374 eV |
| ▸ | S40 | A" | 0.000 | 7.399 eV |
| ▸ | S41 | A' | 0.154 | 7.439 eV |
| ▸ | S42 | A" | 0.001 | 7.463 eV |
| ▸ | S43 | A' | 0.060 | 7.466 eV |
| ▸ | S44 | A" | 0.010 | 7.535 eV |
| ▸ | S45 | A' | 0.054 | 7.549 eV |
| ▸ | S46 | A" | 0.000 | 7.568 eV |
| ▸ | S47 | A" | 0.002 | 7.583 eV |
| ▸ | S48 | A' | 0.094 | 7.612 eV |
| ▸ | S49 | A" | 0.000 | 7.651 eV |
| ▸ | S50 | A" | 0.002 | 7.702 eV |
| ▸ | S51 | A' | 0.085 | 7.742 eV |
| ▸ | S52 | A' | 0.002 | 7.767 eV |
| ▸ | S53 | A" | 0.002 | 7.793 eV |
| ▸ | S54 | A" | 0.000 | 7.804 eV |
| ▸ | S55 | A' | 0.015 | 7.818 eV |
| ▸ | S56 | A" | 0.001 | 7.855 eV |
| ▸ | S57 | A" | 0.001 | 7.877 eV |
| ▸ | S58 | A' | 0.059 | 7.888 eV |
| ▸ | S59 | A' | 0.183 | 7.941 eV |
| ▸ | S60 | A" | 0.004 | 7.949 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:50:11
Added 2026-09-10 21:12:44
Legacy ID None
System
Full Name Dibenzo[a,e]fluoranthene
Short Name dibenzo(a,e)fluoranthene
PubChem CID 21480
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
Dibenz[a,e]aceanthrylene
hexacyclo[14.7.1.0^{2,7}.0^{8,24}.0^{9,14}.0^{17,22}]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
indeno[1,2,3-gh]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1641 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix