TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.447 | 3.883 eV |
| ▸ | S2 | Bu | 0.496 | 4.019 eV |
| ▸ | S3 | Ag | 0.000 | 4.069 eV |
| ▸ | S4 | Ag | 0.000 | 4.140 eV |
| ▸ | S5 | Bu | 3.126 | 4.198 eV |
| ▸ | S6 | Ag | 0.000 | 4.712 eV |
| ▸ | S7 | Bu | 0.258 | 4.800 eV |
| ▸ | S8 | Bg | 0.000 | 4.822 eV |
| ▸ | S9 | Ag | 0.000 | 4.934 eV |
| ▸ | S10 | Bu | 0.090 | 5.052 eV |
| ▸ | S11 | Ag | 0.000 | 5.088 eV |
| ▸ | S12 | Bu | 0.173 | 5.093 eV |
| ▸ | S13 | Au | 0.000 | 5.158 eV |
| ▸ | S14 | Bg | 0.000 | 5.160 eV |
| ▸ | S15 | Au | 0.000 | 5.220 eV |
| ▸ | S16 | Bg | 0.000 | 5.253 eV |
| ▸ | S17 | Bu | 0.152 | 5.309 eV |
| ▸ | S18 | Ag | 0.000 | 5.328 eV |
| ▸ | S19 | Au | 0.000 | 5.381 eV |
| ▸ | S20 | Bg | 0.000 | 5.447 eV |
| ▸ | S21 | Au | 0.001 | 5.447 eV |
| ▸ | S22 | Ag | 0.000 | 5.482 eV |
| ▸ | S23 | Bu | 0.477 | 5.523 eV |
| ▸ | S24 | Ag | 0.000 | 5.595 eV |
| ▸ | S25 | Bg | 0.000 | 5.636 eV |
| ▸ | S26 | Bu | 0.198 | 5.638 eV |
| ▸ | S27 | Ag | 0.000 | 5.766 eV |
| ▸ | S28 | Bu | 0.028 | 5.788 eV |
| ▸ | S29 | Au | 0.000 | 5.795 eV |
| ▸ | S30 | Bg | 0.000 | 5.848 eV |
| ▸ | S31 | Bu | 0.005 | 5.884 eV |
| ▸ | S32 | Ag | 0.000 | 5.894 eV |
| ▸ | S33 | Au | 0.000 | 6.014 eV |
| ▸ | S34 | Ag | 0.000 | 6.066 eV |
| ▸ | S35 | Bu | 0.255 | 6.138 eV |
| ▸ | S36 | Ag | 0.000 | 6.158 eV |
| ▸ | S37 | Ag | 0.000 | 6.256 eV |
| ▸ | S38 | Bu | 0.013 | 6.309 eV |
| ▸ | S39 | Bg | 0.000 | 6.384 eV |
| ▸ | S40 | Au | 0.000 | 6.388 eV |
| ▸ | S41 | Bg | 0.000 | 6.452 eV |
| ▸ | S42 | Bu | 0.127 | 6.456 eV |
| ▸ | S43 | Ag | 0.000 | 6.466 eV |
| ▸ | S44 | Bu | 0.030 | 6.513 eV |
| ▸ | S45 | Au | 0.000 | 6.542 eV |
| ▸ | S46 | Ag | 0.000 | 6.552 eV |
| ▸ | S47 | Bu | 0.213 | 6.595 eV |
| ▸ | S48 | Bu | 0.147 | 6.627 eV |
| ▸ | S49 | Ag | 0.000 | 6.654 eV |
| ▸ | S50 | Au | 0.000 | 6.659 eV |
| ▸ | S51 | Bg | 0.000 | 6.662 eV |
| ▸ | S52 | Ag | 0.000 | 6.718 eV |
| ▸ | S53 | Ag | 0.000 | 6.774 eV |
| ▸ | S54 | Bu | 0.009 | 6.791 eV |
| ▸ | S55 | Bu | 0.020 | 6.811 eV |
| ▸ | S56 | Bg | 0.000 | 6.812 eV |
| ▸ | S57 | Au | 0.005 | 6.913 eV |
| ▸ | S58 | Bg | 0.000 | 6.913 eV |
| ▸ | S59 | Bu | 0.045 | 6.916 eV |
| ▸ | S60 | Ag | 0.000 | 6.941 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:56:34
Added 2026-09-15 09:24:19
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID141655040
Formula C26H8F4S4Se2
Mass 682.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2231 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix