TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.188 | 3.503 eV |
| ▸ | S2 | Bu | 0.575 | 3.924 eV |
| ▸ | S3 | Ag | 0.000 | 4.118 eV |
| ▸ | S4 | Ag | 0.000 | 4.270 eV |
| ▸ | S5 | Ag | 0.000 | 4.675 eV |
| ▸ | S6 | Bu | 0.570 | 4.704 eV |
| ▸ | S7 | Ag | 0.000 | 4.799 eV |
| ▸ | S8 | Bg | 0.000 | 4.806 eV |
| ▸ | S9 | Bu | 0.382 | 4.992 eV |
| ▸ | S10 | Au | 0.000 | 5.088 eV |
| ▸ | S11 | Bg | 0.000 | 5.163 eV |
| ▸ | S12 | Bu | 0.007 | 5.163 eV |
| ▸ | S13 | Ag | 0.000 | 5.286 eV |
| ▸ | S14 | Bu | 0.005 | 5.340 eV |
| ▸ | S15 | Ag | 0.000 | 5.401 eV |
| ▸ | S16 | Au | 0.000 | 5.418 eV |
| ▸ | S17 | Bu | 0.093 | 5.431 eV |
| ▸ | S18 | Ag | 0.000 | 5.451 eV |
| ▸ | S19 | Bg | 0.000 | 5.527 eV |
| ▸ | S20 | Bu | 0.659 | 5.582 eV |
| ▸ | S21 | Au | 0.000 | 5.632 eV |
| ▸ | S22 | Bu | 0.003 | 5.688 eV |
| ▸ | S23 | Ag | 0.000 | 5.711 eV |
| ▸ | S24 | Bg | 0.000 | 5.778 eV |
| ▸ | S25 | Bu | 0.405 | 5.789 eV |
| ▸ | S26 | Ag | 0.000 | 5.798 eV |
| ▸ | S27 | Bu | 0.270 | 5.953 eV |
| ▸ | S28 | Au | 0.000 | 6.007 eV |
| ▸ | S29 | Ag | 0.000 | 6.010 eV |
| ▸ | S30 | Bg | 0.000 | 6.014 eV |
| ▸ | S31 | Au | 0.000 | 6.088 eV |
| ▸ | S32 | Ag | 0.000 | 6.111 eV |
| ▸ | S33 | Bu | 0.001 | 6.245 eV |
| ▸ | S34 | Bu | 0.267 | 6.316 eV |
| ▸ | S35 | Ag | 0.000 | 6.386 eV |
| ▸ | S36 | Bu | 0.655 | 6.446 eV |
| ▸ | S37 | Au | 0.001 | 6.500 eV |
| ▸ | S38 | Bu | 0.075 | 6.512 eV |
| ▸ | S39 | Ag | 0.000 | 6.533 eV |
| ▸ | S40 | Ag | 0.000 | 6.552 eV |
| ▸ | S41 | Bg | 0.000 | 6.583 eV |
| ▸ | S42 | Bg | 0.000 | 6.610 eV |
| ▸ | S43 | Au | 0.001 | 6.611 eV |
| ▸ | S44 | Bu | 0.049 | 6.612 eV |
| ▸ | S45 | Ag | 0.000 | 6.661 eV |
| ▸ | S46 | Au | 0.001 | 6.662 eV |
| ▸ | S47 | Bg | 0.000 | 6.678 eV |
| ▸ | S48 | Ag | 0.000 | 6.702 eV |
| ▸ | S49 | Bu | 0.032 | 6.725 eV |
| ▸ | S50 | Ag | 0.000 | 6.779 eV |
| ▸ | S51 | Au | 0.001 | 6.827 eV |
| ▸ | S52 | Bg | 0.000 | 6.829 eV |
| ▸ | S53 | Bu | 0.162 | 6.902 eV |
| ▸ | S54 | Ag | 0.000 | 6.928 eV |
| ▸ | S55 | Au | 0.001 | 6.980 eV |
| ▸ | S56 | Bg | 0.000 | 6.984 eV |
| ▸ | S57 | Au | 0.002 | 6.995 eV |
| ▸ | S58 | Ag | 0.000 | 7.004 eV |
| ▸ | S59 | Au | 0.003 | 7.007 eV |
| ▸ | S60 | Bg | 0.000 | 7.031 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -97562.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:40:28
Added 2026-09-15 08:53:10
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-dithiophen-2-yl-5,11,16,22-tetrathiahexacyclo[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 CID138554859
PubChem CID 138554859
Formula C26H10F2S6
Mass 552.7 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 |
|---|---|---|---|---|---|---|---|
| 2196 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix