TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.217 | 3.484 eV |
| ▸ | S2 | A' | 0.578 | 3.896 eV |
| ▸ | S3 | A' | 0.004 | 4.028 eV |
| ▸ | S4 | A" | 0.000 | 4.194 eV |
| ▸ | S5 | A' | 0.001 | 4.265 eV |
| ▸ | S6 | A" | 0.000 | 4.299 eV |
| ▸ | S7 | A' | 0.369 | 4.652 eV |
| ▸ | S8 | A' | 0.000 | 4.669 eV |
| ▸ | S9 | A" | 0.000 | 4.681 eV |
| ▸ | S10 | A' | 0.001 | 4.734 eV |
| ▸ | S11 | A" | 0.000 | 4.782 eV |
| ▸ | S12 | A' | 0.410 | 4.831 eV |
| ▸ | S13 | A" | 0.000 | 4.880 eV |
| ▸ | S14 | A' | 0.059 | 5.163 eV |
| ▸ | S15 | A' | 0.027 | 5.206 eV |
| ▸ | S16 | A' | 0.028 | 5.241 eV |
| ▸ | S17 | A' | 0.000 | 5.282 eV |
| ▸ | S18 | A' | 0.157 | 5.402 eV |
| ▸ | S19 | A" | 0.000 | 5.413 eV |
| ▸ | S20 | A' | 0.052 | 5.453 eV |
| ▸ | S21 | A' | 0.731 | 5.503 eV |
| ▸ | S22 | A" | 0.000 | 5.594 eV |
| ▸ | S23 | A' | 0.082 | 5.629 eV |
| ▸ | S24 | A' | 0.014 | 5.634 eV |
| ▸ | S25 | A" | 0.000 | 5.650 eV |
| ▸ | S26 | A' | 0.135 | 5.695 eV |
| ▸ | S27 | A' | 0.007 | 5.713 eV |
| ▸ | S28 | A" | 0.000 | 5.883 eV |
| ▸ | S29 | A' | 0.216 | 5.894 eV |
| ▸ | S30 | A" | 0.000 | 5.908 eV |
| ▸ | S31 | A' | 0.006 | 5.953 eV |
| ▸ | S32 | A" | 0.000 | 5.992 eV |
| ▸ | S33 | A' | 0.003 | 6.051 eV |
| ▸ | S34 | A" | 0.002 | 6.069 eV |
| ▸ | S35 | A" | 0.000 | 6.137 eV |
| ▸ | S36 | A" | 0.001 | 6.175 eV |
| ▸ | S37 | A" | 0.000 | 6.201 eV |
| ▸ | S38 | A' | 0.081 | 6.212 eV |
| ▸ | S39 | A' | 0.188 | 6.266 eV |
| ▸ | S40 | A' | 0.201 | 6.284 eV |
| ▸ | S41 | A" | 0.000 | 6.352 eV |
| ▸ | S42 | A' | 0.380 | 6.384 eV |
| ▸ | S43 | A' | 0.018 | 6.417 eV |
| ▸ | S44 | A' | 0.001 | 6.450 eV |
| ▸ | S45 | A' | 0.027 | 6.472 eV |
| ▸ | S46 | A' | 0.001 | 6.527 eV |
| ▸ | S47 | A" | 0.000 | 6.560 eV |
| ▸ | S48 | A' | 0.155 | 6.573 eV |
| ▸ | S49 | A" | 0.000 | 6.617 eV |
| ▸ | S50 | A' | 0.017 | 6.618 eV |
| ▸ | S51 | A' | 0.048 | 6.630 eV |
| ▸ | S52 | A" | 0.000 | 6.679 eV |
| ▸ | S53 | A' | 0.010 | 6.721 eV |
| ▸ | S54 | A" | 0.000 | 6.725 eV |
| ▸ | S55 | A" | 0.001 | 6.755 eV |
| ▸ | S56 | A" | 0.000 | 6.771 eV |
| ▸ | S57 | A' | 0.014 | 6.791 eV |
| ▸ | S58 | A" | 0.000 | 6.821 eV |
| ▸ | S59 | A' | 0.003 | 6.835 eV |
| ▸ | S60 | A" | 0.000 | 6.837 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -209296.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 09:59:31
Added 2026-09-15 09:05:02
Legacy ID None
System
Full Name 7,18-Difluoro-6-(3-fluorothiophen-2-yl)-17-thiophen-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 CID141654997
PubChem CID 141654997
Formula C26H9F3S4Se2
Mass 664.5 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 |
|---|---|---|---|---|---|---|---|
| 2209 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix