TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.599 | 3.906 eV |
| ▸ | S2 | Bu | 0.112 | 3.999 eV |
| ▸ | S3 | Ag | 0.000 | 4.015 eV |
| ▸ | S4 | Ag | 0.000 | 4.136 eV |
| ▸ | S5 | Bu | 3.344 | 4.166 eV |
| ▸ | S6 | Bg | 0.000 | 4.587 eV |
| ▸ | S7 | Au | 0.000 | 4.606 eV |
| ▸ | S8 | Ag | 0.000 | 4.657 eV |
| ▸ | S9 | Bu | 0.307 | 4.734 eV |
| ▸ | S10 | Ag | 0.000 | 4.862 eV |
| ▸ | S11 | Bg | 0.000 | 4.875 eV |
| ▸ | S12 | Bu | 0.121 | 4.923 eV |
| ▸ | S13 | Ag | 0.000 | 5.068 eV |
| ▸ | S14 | Bu | 0.134 | 5.069 eV |
| ▸ | S15 | Au | 0.001 | 5.138 eV |
| ▸ | S16 | Bg | 0.000 | 5.139 eV |
| ▸ | S17 | Bg | 0.000 | 5.220 eV |
| ▸ | S18 | Bu | 0.115 | 5.236 eV |
| ▸ | S19 | Au | 0.000 | 5.238 eV |
| ▸ | S20 | Ag | 0.000 | 5.282 eV |
| ▸ | S21 | Au | 0.000 | 5.382 eV |
| ▸ | S22 | Ag | 0.000 | 5.388 eV |
| ▸ | S23 | Bg | 0.000 | 5.456 eV |
| ▸ | S24 | Au | 0.002 | 5.457 eV |
| ▸ | S25 | Bu | 0.238 | 5.458 eV |
| ▸ | S26 | Bu | 0.393 | 5.538 eV |
| ▸ | S27 | Ag | 0.000 | 5.563 eV |
| ▸ | S28 | Ag | 0.000 | 5.656 eV |
| ▸ | S29 | Bg | 0.000 | 5.683 eV |
| ▸ | S30 | Bu | 0.056 | 5.755 eV |
| ▸ | S31 | Bu | 0.006 | 5.828 eV |
| ▸ | S32 | Ag | 0.000 | 5.841 eV |
| ▸ | S33 | Ag | 0.000 | 5.978 eV |
| ▸ | S34 | Au | 0.000 | 5.989 eV |
| ▸ | S35 | Ag | 0.000 | 6.049 eV |
| ▸ | S36 | Bu | 0.202 | 6.089 eV |
| ▸ | S37 | Bg | 0.000 | 6.183 eV |
| ▸ | S38 | Bu | 0.011 | 6.196 eV |
| ▸ | S39 | Ag | 0.000 | 6.201 eV |
| ▸ | S40 | Au | 0.000 | 6.223 eV |
| ▸ | S41 | Bg | 0.000 | 6.333 eV |
| ▸ | S42 | Bg | 0.000 | 6.366 eV |
| ▸ | S43 | Au | 0.000 | 6.401 eV |
| ▸ | S44 | Bu | 0.064 | 6.402 eV |
| ▸ | S45 | Ag | 0.000 | 6.415 eV |
| ▸ | S46 | Au | 0.000 | 6.431 eV |
| ▸ | S47 | Bu | 0.070 | 6.478 eV |
| ▸ | S48 | Bu | 0.207 | 6.491 eV |
| ▸ | S49 | Ag | 0.000 | 6.516 eV |
| ▸ | S50 | Bu | 0.007 | 6.558 eV |
| ▸ | S51 | Ag | 0.000 | 6.579 eV |
| ▸ | S52 | Au | 0.000 | 6.586 eV |
| ▸ | S53 | Ag | 0.000 | 6.677 eV |
| ▸ | S54 | Ag | 0.000 | 6.693 eV |
| ▸ | S55 | Bg | 0.000 | 6.700 eV |
| ▸ | S56 | Bu | 0.077 | 6.714 eV |
| ▸ | S57 | Bu | 0.010 | 6.745 eV |
| ▸ | S58 | Au | 0.000 | 6.750 eV |
| ▸ | S59 | Bg | 0.000 | 6.751 eV |
| ▸ | S60 | Bg | 0.000 | 6.775 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -321031.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 19:31:28
Added 2026-09-15 09:35:34
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene
Short Name CID141655061
PubChem CID 141655061
Formula C26H8F4S2Se4
Mass 776.3 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2244 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix