TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.547 | 3.958 eV |
| ▸ | S2 | Bu | 0.007 | 4.026 eV |
| ▸ | S3 | Ag | 0.000 | 4.060 eV |
| ▸ | S4 | Ag | 0.000 | 4.173 eV |
| ▸ | S5 | Bu | 3.581 | 4.187 eV |
| ▸ | S6 | Bg | 0.000 | 4.467 eV |
| ▸ | S7 | Au | 0.000 | 4.484 eV |
| ▸ | S8 | Ag | 0.000 | 4.652 eV |
| ▸ | S9 | Bu | 0.378 | 4.707 eV |
| ▸ | S10 | Bg | 0.000 | 4.885 eV |
| ▸ | S11 | Ag | 0.000 | 4.918 eV |
| ▸ | S12 | Bu | 0.090 | 4.968 eV |
| ▸ | S13 | Bg | 0.000 | 4.997 eV |
| ▸ | S14 | Au | 0.000 | 5.015 eV |
| ▸ | S15 | Bu | 0.100 | 5.247 eV |
| ▸ | S16 | Ag | 0.000 | 5.315 eV |
| ▸ | S17 | Au | 0.000 | 5.393 eV |
| ▸ | S18 | Ag | 0.000 | 5.435 eV |
| ▸ | S19 | Bu | 0.154 | 5.443 eV |
| ▸ | S20 | Ag | 0.000 | 5.460 eV |
| ▸ | S21 | Bu | 0.052 | 5.486 eV |
| ▸ | S22 | Ag | 0.000 | 5.623 eV |
| ▸ | S23 | Ag | 0.000 | 5.663 eV |
| ▸ | S24 | Bg | 0.000 | 5.665 eV |
| ▸ | S25 | Bu | 0.374 | 5.688 eV |
| ▸ | S26 | Bu | 0.039 | 5.802 eV |
| ▸ | S27 | Bu | 0.009 | 5.908 eV |
| ▸ | S28 | Ag | 0.000 | 5.942 eV |
| ▸ | S29 | Au | 0.000 | 5.981 eV |
| ▸ | S30 | Ag | 0.000 | 6.003 eV |
| ▸ | S31 | Bg | 0.000 | 6.035 eV |
| ▸ | S32 | Au | 0.000 | 6.035 eV |
| ▸ | S33 | Ag | 0.000 | 6.042 eV |
| ▸ | S34 | Bu | 0.194 | 6.101 eV |
| ▸ | S35 | Bg | 0.000 | 6.179 eV |
| ▸ | S36 | Bu | 0.144 | 6.182 eV |
| ▸ | S37 | Bg | 0.000 | 6.273 eV |
| ▸ | S38 | Ag | 0.000 | 6.275 eV |
| ▸ | S39 | Bu | 0.094 | 6.282 eV |
| ▸ | S40 | Au | 0.001 | 6.286 eV |
| ▸ | S41 | Au | 0.001 | 6.320 eV |
| ▸ | S42 | Ag | 0.000 | 6.426 eV |
| ▸ | S43 | Bu | 0.009 | 6.503 eV |
| ▸ | S44 | Au | 0.000 | 6.542 eV |
| ▸ | S45 | Bu | 0.007 | 6.552 eV |
| ▸ | S46 | Bg | 0.000 | 6.603 eV |
| ▸ | S47 | Ag | 0.000 | 6.606 eV |
| ▸ | S48 | Au | 0.000 | 6.624 eV |
| ▸ | S49 | Bg | 0.000 | 6.632 eV |
| ▸ | S50 | Bu | 0.099 | 6.645 eV |
| ▸ | S51 | Au | 0.001 | 6.691 eV |
| ▸ | S52 | Bg | 0.000 | 6.703 eV |
| ▸ | S53 | Ag | 0.000 | 6.722 eV |
| ▸ | S54 | Bu | 0.179 | 6.737 eV |
| ▸ | S55 | Au | 0.005 | 6.740 eV |
| ▸ | S56 | Bg | 0.000 | 6.741 eV |
| ▸ | S57 | Ag | 0.000 | 6.787 eV |
| ▸ | S58 | Bu | 0.013 | 6.800 eV |
| ▸ | S59 | Ag | 0.000 | 6.800 eV |
| ▸ | S60 | Bg | 0.000 | 6.872 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -206596.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:45:18
Added 2026-09-15 09:17:47
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-dithiophen-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 CID141655028
PubChem CID 141655028
Formula C26H10F2S4Se2
Mass 646.5 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 |
|---|---|---|---|---|---|---|---|
| 2224 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix