TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.308 | 3.937 eV |
| ▸ | S2 | A' | 0.109 | 3.977 eV |
| ▸ | S3 | A' | 0.360 | 3.995 eV |
| ▸ | S4 | A' | 0.896 | 4.175 eV |
| ▸ | S5 | A' | 2.373 | 4.204 eV |
| ▸ | S6 | A" | 0.000 | 4.396 eV |
| ▸ | S7 | A' | 0.266 | 4.671 eV |
| ▸ | S8 | A' | 0.070 | 4.715 eV |
| ▸ | S9 | A" | 0.000 | 4.720 eV |
| ▸ | S10 | A" | 0.000 | 4.793 eV |
| ▸ | S11 | A' | 0.007 | 4.866 eV |
| ▸ | S12 | A" | 0.000 | 4.904 eV |
| ▸ | S13 | A' | 0.041 | 4.941 eV |
| ▸ | S14 | A' | 0.101 | 5.296 eV |
| ▸ | S15 | A' | 0.054 | 5.297 eV |
| ▸ | S16 | A" | 0.000 | 5.320 eV |
| ▸ | S17 | A' | 0.023 | 5.337 eV |
| ▸ | S18 | A' | 0.074 | 5.368 eV |
| ▸ | S19 | A" | 0.000 | 5.392 eV |
| ▸ | S20 | A' | 0.094 | 5.403 eV |
| ▸ | S21 | A' | 0.108 | 5.490 eV |
| ▸ | S22 | A" | 0.000 | 5.597 eV |
| ▸ | S23 | A' | 0.283 | 5.613 eV |
| ▸ | S24 | A' | 0.018 | 5.653 eV |
| ▸ | S25 | A' | 0.008 | 5.659 eV |
| ▸ | S26 | A" | 0.000 | 5.673 eV |
| ▸ | S27 | A" | 0.000 | 5.706 eV |
| ▸ | S28 | A' | 0.031 | 5.776 eV |
| ▸ | S29 | A' | 0.128 | 5.876 eV |
| ▸ | S30 | A' | 0.011 | 5.943 eV |
| ▸ | S31 | A" | 0.000 | 5.969 eV |
| ▸ | S32 | A' | 0.006 | 6.053 eV |
| ▸ | S33 | A" | 0.000 | 6.056 eV |
| ▸ | S34 | A" | 0.001 | 6.069 eV |
| ▸ | S35 | A' | 0.034 | 6.129 eV |
| ▸ | S36 | A" | 0.000 | 6.141 eV |
| ▸ | S37 | A" | 0.001 | 6.194 eV |
| ▸ | S38 | A' | 0.183 | 6.207 eV |
| ▸ | S39 | A' | 0.011 | 6.254 eV |
| ▸ | S40 | A' | 0.002 | 6.290 eV |
| ▸ | S41 | A" | 0.000 | 6.294 eV |
| ▸ | S42 | A" | 0.000 | 6.391 eV |
| ▸ | S43 | A' | 0.002 | 6.405 eV |
| ▸ | S44 | A' | 0.014 | 6.433 eV |
| ▸ | S45 | A" | 0.000 | 6.479 eV |
| ▸ | S46 | A' | 0.108 | 6.524 eV |
| ▸ | S47 | A" | 0.000 | 6.541 eV |
| ▸ | S48 | A" | 0.001 | 6.573 eV |
| ▸ | S49 | A' | 0.127 | 6.582 eV |
| ▸ | S50 | A' | 0.014 | 6.624 eV |
| ▸ | S51 | A' | 0.026 | 6.701 eV |
| ▸ | S52 | A" | 0.000 | 6.713 eV |
| ▸ | S53 | A" | 0.000 | 6.737 eV |
| ▸ | S54 | A' | 0.108 | 6.750 eV |
| ▸ | S55 | A' | 0.020 | 6.789 eV |
| ▸ | S56 | A" | 0.003 | 6.797 eV |
| ▸ | S57 | A" | 0.000 | 6.820 eV |
| ▸ | S58 | A" | 0.001 | 6.840 eV |
| ▸ | S59 | A" | 0.000 | 6.866 eV |
| ▸ | S60 | A" | 0.002 | 6.906 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:29:32
Added 2026-09-15 09:04:19
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluorothiophen-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(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID141654996
PubChem CID 141654996
Formula C26H8F4S4Se2
Mass 682.5 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2208 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix