TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.186 | 3.483 eV |
| ▸ | S2 | A' | 0.580 | 3.905 eV |
| ▸ | S3 | A' | 0.010 | 4.080 eV |
| ▸ | S4 | A' | 0.002 | 4.217 eV |
| ▸ | S5 | A" | 0.000 | 4.596 eV |
| ▸ | S6 | A' | 0.014 | 4.637 eV |
| ▸ | S7 | A' | 0.327 | 4.672 eV |
| ▸ | S8 | A' | 0.003 | 4.758 eV |
| ▸ | S9 | A" | 0.000 | 4.801 eV |
| ▸ | S10 | A' | 0.110 | 4.934 eV |
| ▸ | S11 | A" | 0.000 | 4.967 eV |
| ▸ | S12 | A" | 0.000 | 4.999 eV |
| ▸ | S13 | A' | 0.072 | 5.034 eV |
| ▸ | S14 | A' | 0.093 | 5.064 eV |
| ▸ | S15 | A' | 0.302 | 5.107 eV |
| ▸ | S16 | A" | 0.001 | 5.168 eV |
| ▸ | S17 | A' | 0.002 | 5.224 eV |
| ▸ | S18 | A' | 0.034 | 5.264 eV |
| ▸ | S19 | A" | 0.001 | 5.283 eV |
| ▸ | S20 | A" | 0.000 | 5.327 eV |
| ▸ | S21 | A' | 0.020 | 5.380 eV |
| ▸ | S22 | A" | 0.000 | 5.517 eV |
| ▸ | S23 | A' | 0.318 | 5.550 eV |
| ▸ | S24 | A" | 0.000 | 5.586 eV |
| ▸ | S25 | A' | 0.689 | 5.632 eV |
| ▸ | S26 | A' | 0.016 | 5.698 eV |
| ▸ | S27 | A' | 0.016 | 5.775 eV |
| ▸ | S28 | A' | 0.015 | 5.808 eV |
| ▸ | S29 | A" | 0.000 | 5.873 eV |
| ▸ | S30 | A' | 0.285 | 5.942 eV |
| ▸ | S31 | A' | 0.007 | 5.964 eV |
| ▸ | S32 | A" | 0.000 | 6.051 eV |
| ▸ | S33 | A' | 0.016 | 6.060 eV |
| ▸ | S34 | A' | 0.092 | 6.076 eV |
| ▸ | S35 | A" | 0.000 | 6.115 eV |
| ▸ | S36 | A" | 0.000 | 6.161 eV |
| ▸ | S37 | A' | 0.481 | 6.189 eV |
| ▸ | S38 | A" | 0.000 | 6.218 eV |
| ▸ | S39 | A' | 0.000 | 6.277 eV |
| ▸ | S40 | A' | 0.037 | 6.367 eV |
| ▸ | S41 | A' | 0.271 | 6.414 eV |
| ▸ | S42 | A" | 0.000 | 6.431 eV |
| ▸ | S43 | A' | 0.032 | 6.465 eV |
| ▸ | S44 | A' | 0.184 | 6.501 eV |
| ▸ | S45 | A' | 0.116 | 6.524 eV |
| ▸ | S46 | A" | 0.000 | 6.530 eV |
| ▸ | S47 | A' | 0.043 | 6.561 eV |
| ▸ | S48 | A" | 0.000 | 6.566 eV |
| ▸ | S49 | A' | 0.013 | 6.623 eV |
| ▸ | S50 | A" | 0.000 | 6.666 eV |
| ▸ | S51 | A' | 0.037 | 6.672 eV |
| ▸ | S52 | A' | 0.001 | 6.702 eV |
| ▸ | S53 | A" | 0.000 | 6.711 eV |
| ▸ | S54 | A" | 0.001 | 6.742 eV |
| ▸ | S55 | A' | 0.061 | 6.790 eV |
| ▸ | S56 | A' | 0.030 | 6.819 eV |
| ▸ | S57 | A" | 0.000 | 6.821 eV |
| ▸ | S58 | A" | 0.005 | 6.856 eV |
| ▸ | S59 | A" | 0.000 | 6.869 eV |
| ▸ | S60 | A' | 0.002 | 6.888 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -206595.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:58:08
Added 2026-09-15 09:25:44
Legacy ID None
System
Full Name 6,17-Bis(3-fluoroselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
Short Name CID141655045
PubChem CID 141655045
Formula C26H10F2S4Se2
Mass 646.5 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 |
|---|---|---|---|---|---|---|---|
| 2233 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix