TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.483 | 3.970 eV |
| ▸ | S2 | A' | 0.099 | 4.000 eV |
| ▸ | S3 | A' | 0.116 | 4.030 eV |
| ▸ | S4 | A' | 1.237 | 4.184 eV |
| ▸ | S5 | A' | 2.131 | 4.210 eV |
| ▸ | S6 | A" | 0.000 | 4.396 eV |
| ▸ | S7 | A' | 0.211 | 4.676 eV |
| ▸ | S8 | A' | 0.126 | 4.706 eV |
| ▸ | S9 | A" | 0.000 | 4.729 eV |
| ▸ | S10 | A" | 0.000 | 4.763 eV |
| ▸ | S11 | A" | 0.000 | 4.904 eV |
| ▸ | S12 | A' | 0.004 | 4.906 eV |
| ▸ | S13 | A' | 0.041 | 4.984 eV |
| ▸ | S14 | A" | 0.000 | 5.296 eV |
| ▸ | S15 | A' | 0.027 | 5.298 eV |
| ▸ | S16 | A' | 0.018 | 5.339 eV |
| ▸ | S17 | A' | 0.009 | 5.364 eV |
| ▸ | S18 | A" | 0.000 | 5.378 eV |
| ▸ | S19 | A' | 0.119 | 5.425 eV |
| ▸ | S20 | A' | 0.180 | 5.439 eV |
| ▸ | S21 | A' | 0.070 | 5.510 eV |
| ▸ | S22 | A" | 0.000 | 5.562 eV |
| ▸ | S23 | A' | 0.269 | 5.612 eV |
| ▸ | S24 | A" | 0.000 | 5.653 eV |
| ▸ | S25 | A' | 0.032 | 5.660 eV |
| ▸ | S26 | A' | 0.007 | 5.665 eV |
| ▸ | S27 | A" | 0.001 | 5.784 eV |
| ▸ | S28 | A' | 0.119 | 5.790 eV |
| ▸ | S29 | A' | 0.040 | 5.832 eV |
| ▸ | S30 | A' | 0.020 | 5.908 eV |
| ▸ | S31 | A" | 0.000 | 5.954 eV |
| ▸ | S32 | A' | 0.016 | 6.022 eV |
| ▸ | S33 | A" | 0.000 | 6.069 eV |
| ▸ | S34 | A' | 0.030 | 6.098 eV |
| ▸ | S35 | A' | 0.077 | 6.133 eV |
| ▸ | S36 | A" | 0.000 | 6.145 eV |
| ▸ | S37 | A" | 0.001 | 6.154 eV |
| ▸ | S38 | A' | 0.013 | 6.230 eV |
| ▸ | S39 | A' | 0.036 | 6.270 eV |
| ▸ | S40 | A" | 0.000 | 6.396 eV |
| ▸ | S41 | A' | 0.003 | 6.420 eV |
| ▸ | S42 | A' | 0.001 | 6.444 eV |
| ▸ | S43 | A" | 0.000 | 6.471 eV |
| ▸ | S44 | A' | 0.280 | 6.495 eV |
| ▸ | S45 | A" | 0.000 | 6.510 eV |
| ▸ | S46 | A' | 0.006 | 6.535 eV |
| ▸ | S47 | A" | 0.001 | 6.544 eV |
| ▸ | S48 | A' | 0.023 | 6.597 eV |
| ▸ | S49 | A' | 0.029 | 6.666 eV |
| ▸ | S50 | A" | 0.000 | 6.679 eV |
| ▸ | S51 | A" | 0.001 | 6.684 eV |
| ▸ | S52 | A' | 0.018 | 6.710 eV |
| ▸ | S53 | A" | 0.000 | 6.733 eV |
| ▸ | S54 | A' | 0.058 | 6.738 eV |
| ▸ | S55 | A" | 0.001 | 6.775 eV |
| ▸ | S56 | A" | 0.000 | 6.825 eV |
| ▸ | S57 | A" | 0.003 | 6.826 eV |
| ▸ | S58 | A" | 0.001 | 6.851 eV |
| ▸ | S59 | A' | 0.030 | 6.877 eV |
| ▸ | S60 | A" | 0.001 | 6.895 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -206596.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:51:45
Added 2026-09-15 09:23:40
Legacy ID None
System
Full Name 6,17-Bis(3-fluorothiophen-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 CID141655038
PubChem CID 141655038
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 |
|---|---|---|---|---|---|---|---|
| 2230 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix