TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.042 | 3.911 eV |
| ▸ | S2 | A' | 0.003 | 3.992 eV |
| ▸ | S3 | A' | 0.000 | 4.020 eV |
| ▸ | S4 | A' | 0.019 | 4.102 eV |
| ▸ | S5 | A' | 2.892 | 4.137 eV |
| ▸ | S6 | A" | 0.000 | 4.181 eV |
| ▸ | S7 | A" | 0.000 | 4.477 eV |
| ▸ | S8 | A" | 0.000 | 4.547 eV |
| ▸ | S9 | A' | 0.008 | 4.595 eV |
| ▸ | S10 | A' | 0.410 | 4.661 eV |
| ▸ | S11 | A' | 0.001 | 4.860 eV |
| ▸ | S12 | A" | 0.000 | 4.876 eV |
| ▸ | S13 | A' | 0.064 | 4.908 eV |
| ▸ | S14 | A" | 0.000 | 4.981 eV |
| ▸ | S15 | A' | 0.126 | 5.065 eV |
| ▸ | S16 | A' | 0.090 | 5.091 eV |
| ▸ | S17 | A" | 0.000 | 5.163 eV |
| ▸ | S18 | A' | 0.138 | 5.227 eV |
| ▸ | S19 | A' | 0.018 | 5.283 eV |
| ▸ | S20 | A" | 0.000 | 5.386 eV |
| ▸ | S21 | A' | 0.008 | 5.396 eV |
| ▸ | S22 | A" | 0.000 | 5.425 eV |
| ▸ | S23 | A' | 0.034 | 5.438 eV |
| ▸ | S24 | A' | 0.002 | 5.558 eV |
| ▸ | S25 | A' | 0.389 | 5.616 eV |
| ▸ | S26 | A' | 0.068 | 5.633 eV |
| ▸ | S27 | A" | 0.000 | 5.639 eV |
| ▸ | S28 | A' | 0.040 | 5.727 eV |
| ▸ | S29 | A" | 0.000 | 5.733 eV |
| ▸ | S30 | A' | 0.001 | 5.853 eV |
| ▸ | S31 | A" | 0.001 | 5.856 eV |
| ▸ | S32 | A' | 0.011 | 5.895 eV |
| ▸ | S33 | A" | 0.000 | 5.953 eV |
| ▸ | S34 | A' | 0.002 | 5.966 eV |
| ▸ | S35 | A" | 0.000 | 5.999 eV |
| ▸ | S36 | A' | 0.001 | 6.028 eV |
| ▸ | S37 | A' | 0.160 | 6.077 eV |
| ▸ | S38 | A' | 0.067 | 6.163 eV |
| ▸ | S39 | A" | 0.000 | 6.183 eV |
| ▸ | S40 | A' | 0.006 | 6.223 eV |
| ▸ | S41 | A" | 0.001 | 6.243 eV |
| ▸ | S42 | A" | 0.000 | 6.285 eV |
| ▸ | S43 | A' | 0.001 | 6.375 eV |
| ▸ | S44 | A' | 0.020 | 6.404 eV |
| ▸ | S45 | A' | 0.033 | 6.416 eV |
| ▸ | S46 | A" | 0.000 | 6.425 eV |
| ▸ | S47 | A' | 0.006 | 6.453 eV |
| ▸ | S48 | A' | 0.013 | 6.480 eV |
| ▸ | S49 | A" | 0.000 | 6.529 eV |
| ▸ | S50 | A' | 0.123 | 6.562 eV |
| ▸ | S51 | A" | 0.001 | 6.576 eV |
| ▸ | S52 | A" | 0.000 | 6.588 eV |
| ▸ | S53 | A' | 0.024 | 6.615 eV |
| ▸ | S54 | A" | 0.000 | 6.615 eV |
| ▸ | S55 | A" | 0.003 | 6.644 eV |
| ▸ | S56 | A" | 0.001 | 6.649 eV |
| ▸ | S57 | A' | 0.171 | 6.680 eV |
| ▸ | S58 | A" | 0.002 | 6.695 eV |
| ▸ | S59 | A' | 0.016 | 6.708 eV |
| ▸ | S60 | A" | 0.001 | 6.713 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -315629.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:25:10
Added 2026-09-15 09:06:23
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-di(selenophen-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 CID141655001
PubChem CID 141655001
Formula C26H10F2S2Se4
Mass 740.4 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 |
|---|---|---|---|---|---|---|---|
| 2211 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix