TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.236 | 3.457 eV |
| ▸ | S2 | A' | 0.585 | 3.876 eV |
| ▸ | S3 | A' | 0.012 | 4.008 eV |
| ▸ | S4 | A' | 0.004 | 4.219 eV |
| ▸ | S5 | A" | 0.000 | 4.252 eV |
| ▸ | S6 | A" | 0.000 | 4.542 eV |
| ▸ | S7 | A" | 0.000 | 4.583 eV |
| ▸ | S8 | A' | 0.109 | 4.588 eV |
| ▸ | S9 | A' | 0.191 | 4.676 eV |
| ▸ | S10 | A' | 0.001 | 4.720 eV |
| ▸ | S11 | A' | 0.295 | 4.821 eV |
| ▸ | S12 | A" | 0.000 | 4.871 eV |
| ▸ | S13 | A' | 0.038 | 5.022 eV |
| ▸ | S14 | A' | 0.136 | 5.034 eV |
| ▸ | S15 | A" | 0.001 | 5.038 eV |
| ▸ | S16 | A' | 0.131 | 5.096 eV |
| ▸ | S17 | A" | 0.000 | 5.117 eV |
| ▸ | S18 | A' | 0.014 | 5.164 eV |
| ▸ | S19 | A" | 0.000 | 5.226 eV |
| ▸ | S20 | A' | 0.005 | 5.250 eV |
| ▸ | S21 | A' | 0.014 | 5.291 eV |
| ▸ | S22 | A" | 0.000 | 5.397 eV |
| ▸ | S23 | A" | 0.001 | 5.455 eV |
| ▸ | S24 | A' | 0.430 | 5.475 eV |
| ▸ | S25 | A' | 0.585 | 5.567 eV |
| ▸ | S26 | A" | 0.000 | 5.576 eV |
| ▸ | S27 | A' | 0.003 | 5.626 eV |
| ▸ | S28 | A' | 0.017 | 5.688 eV |
| ▸ | S29 | A' | 0.020 | 5.728 eV |
| ▸ | S30 | A" | 0.000 | 5.784 eV |
| ▸ | S31 | A' | 0.197 | 5.841 eV |
| ▸ | S32 | A' | 0.046 | 5.877 eV |
| ▸ | S33 | A" | 0.001 | 5.943 eV |
| ▸ | S34 | A' | 0.018 | 5.984 eV |
| ▸ | S35 | A" | 0.000 | 6.050 eV |
| ▸ | S36 | A' | 0.038 | 6.069 eV |
| ▸ | S37 | A' | 0.318 | 6.145 eV |
| ▸ | S38 | A' | 0.021 | 6.197 eV |
| ▸ | S39 | A" | 0.001 | 6.236 eV |
| ▸ | S40 | A" | 0.000 | 6.279 eV |
| ▸ | S41 | A' | 0.313 | 6.304 eV |
| ▸ | S42 | A" | 0.000 | 6.339 eV |
| ▸ | S43 | A' | 0.059 | 6.341 eV |
| ▸ | S44 | A' | 0.199 | 6.361 eV |
| ▸ | S45 | A" | 0.000 | 6.364 eV |
| ▸ | S46 | A' | 0.002 | 6.401 eV |
| ▸ | S47 | A" | 0.000 | 6.409 eV |
| ▸ | S48 | A' | 0.057 | 6.449 eV |
| ▸ | S49 | A' | 0.044 | 6.495 eV |
| ▸ | S50 | A' | 0.020 | 6.546 eV |
| ▸ | S51 | A" | 0.000 | 6.567 eV |
| ▸ | S52 | A' | 0.018 | 6.584 eV |
| ▸ | S53 | A" | 0.000 | 6.600 eV |
| ▸ | S54 | A' | 0.028 | 6.628 eV |
| ▸ | S55 | A" | 0.000 | 6.657 eV |
| ▸ | S56 | A' | 0.053 | 6.701 eV |
| ▸ | S57 | A" | 0.000 | 6.705 eV |
| ▸ | S58 | A" | 0.003 | 6.730 eV |
| ▸ | S59 | A" | 0.000 | 6.752 eV |
| ▸ | S60 | A' | 0.006 | 6.765 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -318330.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:34:00
Added 2026-09-15 09:12:45
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoroselenophen-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 CID141655012
PubChem CID 141655012
Formula C26H9F3S2Se4
Mass 758.4 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 |
|---|---|---|---|---|---|---|---|
| 2218 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix