TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.095 | 3.479 eV |
| ▸ | S2 | A' | 0.687 | 3.876 eV |
| ▸ | S3 | A' | 0.009 | 4.009 eV |
| ▸ | S4 | A' | 0.003 | 4.244 eV |
| ▸ | S5 | A" | 0.000 | 4.402 eV |
| ▸ | S6 | A' | 0.150 | 4.646 eV |
| ▸ | S7 | A' | 0.108 | 4.658 eV |
| ▸ | S8 | A" | 0.000 | 4.722 eV |
| ▸ | S9 | A' | 0.002 | 4.752 eV |
| ▸ | S10 | A" | 0.000 | 4.798 eV |
| ▸ | S11 | A' | 0.308 | 4.839 eV |
| ▸ | S12 | A" | 0.000 | 4.919 eV |
| ▸ | S13 | A' | 0.135 | 5.125 eV |
| ▸ | S14 | A' | 0.007 | 5.166 eV |
| ▸ | S15 | A' | 0.047 | 5.212 eV |
| ▸ | S16 | A' | 0.050 | 5.271 eV |
| ▸ | S17 | A' | 0.038 | 5.310 eV |
| ▸ | S18 | A" | 0.000 | 5.324 eV |
| ▸ | S19 | A' | 0.042 | 5.377 eV |
| ▸ | S20 | A" | 0.000 | 5.397 eV |
| ▸ | S21 | A' | 0.430 | 5.497 eV |
| ▸ | S22 | A' | 0.721 | 5.567 eV |
| ▸ | S23 | A" | 0.000 | 5.574 eV |
| ▸ | S24 | A" | 0.000 | 5.671 eV |
| ▸ | S25 | A' | 0.002 | 5.681 eV |
| ▸ | S26 | A' | 0.003 | 5.705 eV |
| ▸ | S27 | A" | 0.000 | 5.709 eV |
| ▸ | S28 | A' | 0.006 | 5.798 eV |
| ▸ | S29 | A' | 0.216 | 5.919 eV |
| ▸ | S30 | A" | 0.000 | 5.941 eV |
| ▸ | S31 | A' | 0.002 | 5.962 eV |
| ▸ | S32 | A" | 0.001 | 6.060 eV |
| ▸ | S33 | A" | 0.000 | 6.075 eV |
| ▸ | S34 | A' | 0.100 | 6.077 eV |
| ▸ | S35 | A' | 0.099 | 6.104 eV |
| ▸ | S36 | A" | 0.000 | 6.124 eV |
| ▸ | S37 | A" | 0.001 | 6.206 eV |
| ▸ | S38 | A' | 0.082 | 6.241 eV |
| ▸ | S39 | A" | 0.000 | 6.278 eV |
| ▸ | S40 | A' | 0.540 | 6.302 eV |
| ▸ | S41 | A' | 0.123 | 6.364 eV |
| ▸ | S42 | A" | 0.000 | 6.390 eV |
| ▸ | S43 | A' | 0.001 | 6.417 eV |
| ▸ | S44 | A' | 0.003 | 6.497 eV |
| ▸ | S45 | A' | 0.006 | 6.528 eV |
| ▸ | S46 | A" | 0.001 | 6.538 eV |
| ▸ | S47 | A' | 0.091 | 6.544 eV |
| ▸ | S48 | A" | 0.000 | 6.560 eV |
| ▸ | S49 | A' | 0.049 | 6.591 eV |
| ▸ | S50 | A" | 0.000 | 6.628 eV |
| ▸ | S51 | A' | 0.004 | 6.675 eV |
| ▸ | S52 | A" | 0.002 | 6.694 eV |
| ▸ | S53 | A' | 0.047 | 6.702 eV |
| ▸ | S54 | A" | 0.000 | 6.705 eV |
| ▸ | S55 | A' | 0.025 | 6.733 eV |
| ▸ | S56 | A" | 0.000 | 6.745 eV |
| ▸ | S57 | A" | 0.000 | 6.784 eV |
| ▸ | S58 | A' | 0.020 | 6.813 eV |
| ▸ | S59 | A" | 0.000 | 6.821 eV |
| ▸ | S60 | A' | 0.004 | 6.841 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:59:41
Added 2026-09-15 09:15:17
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluorothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 CID141655017
PubChem CID 141655017
Formula C26H8F4S4Se2
Mass 682.5 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 |
|---|---|---|---|---|---|---|---|
| 2221 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix