TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.013 | 3.765 eV |
| ▸ | S2 | A' | 0.099 | 4.059 eV |
| ▸ | S3 | A' | 0.042 | 4.245 eV |
| ▸ | S4 | A' | 0.010 | 4.572 eV |
| ▸ | S5 | A' | 0.090 | 4.713 eV |
| ▸ | S6 | A' | 0.005 | 5.088 eV |
| ▸ | S7 | A' | 0.206 | 5.293 eV |
| ▸ | S8 | A' | 0.348 | 5.374 eV |
| ▸ | S9 | A' | 0.593 | 5.486 eV |
| ▸ | S10 | A' | 1.235 | 5.606 eV |
| ▸ | S11 | A' | 0.482 | 5.826 eV |
| ▸ | S12 | A' | 0.007 | 5.947 eV |
| ▸ | S13 | A' | 0.348 | 6.082 eV |
| ▸ | S14 | A' | 0.165 | 6.297 eV |
| ▸ | S15 | A' | 0.069 | 6.420 eV |
| ▸ | S16 | A" | 0.000 | 6.429 eV |
| ▸ | S17 | A' | 0.131 | 6.473 eV |
| ▸ | S18 | A" | 0.000 | 6.516 eV |
| ▸ | S19 | A' | 0.008 | 6.592 eV |
| ▸ | S20 | A' | 0.049 | 6.707 eV |
| ▸ | S21 | A' | 0.112 | 6.753 eV |
| ▸ | S22 | A' | 0.118 | 6.840 eV |
| ▸ | S23 | A' | 0.003 | 6.884 eV |
| ▸ | S24 | A' | 0.138 | 6.956 eV |
| ▸ | S25 | A' | 0.023 | 6.984 eV |
| ▸ | S26 | A" | 0.000 | 6.988 eV |
| ▸ | S27 | A' | 0.093 | 7.047 eV |
| ▸ | S28 | A" | 0.001 | 7.054 eV |
| ▸ | S29 | A' | 0.549 | 7.131 eV |
| ▸ | S30 | A' | 0.336 | 7.242 eV |
| ▸ | S31 | A" | 0.000 | 7.309 eV |
| ▸ | S32 | A" | 0.002 | 7.343 eV |
| ▸ | S33 | A" | 0.002 | 7.385 eV |
| ▸ | S34 | A" | 0.000 | 7.399 eV |
| ▸ | S35 | A' | 0.079 | 7.407 eV |
| ▸ | S36 | A" | 0.006 | 7.427 eV |
| ▸ | S37 | A" | 0.000 | 7.442 eV |
| ▸ | S38 | A" | 0.003 | 7.490 eV |
| ▸ | S39 | A' | 0.247 | 7.497 eV |
| ▸ | S40 | A" | 0.000 | 7.511 eV |
| ▸ | S41 | A" | 0.003 | 7.581 eV |
| ▸ | S42 | A' | 0.038 | 7.612 eV |
| ▸ | S43 | A' | 0.308 | 7.695 eV |
| ▸ | S44 | A" | 0.001 | 7.700 eV |
| ▸ | S45 | A' | 0.604 | 7.749 eV |
| ▸ | S46 | A" | 0.000 | 7.796 eV |
| ▸ | S47 | A" | 0.000 | 7.824 eV |
| ▸ | S48 | A' | 0.131 | 7.841 eV |
| ▸ | S49 | A" | 0.002 | 7.868 eV |
| ▸ | S50 | A' | 0.275 | 7.963 eV |
| ▸ | S51 | A" | 0.000 | 7.979 eV |
| ▸ | S52 | A" | 0.000 | 8.003 eV |
| ▸ | S53 | A' | 0.061 | 8.007 eV |
| ▸ | S54 | A" | 0.001 | 8.052 eV |
| ▸ | S55 | A" | 0.001 | 8.082 eV |
| ▸ | S56 | A' | 0.137 | 8.085 eV |
| ▸ | S57 | A" | 0.000 | 8.137 eV |
| ▸ | S58 | A" | 0.000 | 8.160 eV |
| ▸ | S59 | A" | 0.000 | 8.227 eV |
| ▸ | S60 | A' | 0.215 | 8.235 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:33:14
Added 2026-09-10 21:12:08
Legacy ID None
System
Full Name Hexacyclo[12.8.0.0^{2,7}.0^{3,21}.0^{8,13}.0^{17,22}]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
Short Name dibenz[k,mno]fluoranthene
PubChem CID 21087955
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1639 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix