TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.440 | 3.928 eV |
| ▸ | S2 | — | 0.246 | 4.047 eV |
| ▸ | S3 | — | 0.000 | 4.103 eV |
| ▸ | S4 | — | 0.000 | 4.184 eV |
| ▸ | S5 | — | 3.491 | 4.217 eV |
| ▸ | S6 | — | 0.000 | 4.707 eV |
| ▸ | S7 | — | 0.302 | 4.797 eV |
| ▸ | S8 | — | 0.000 | 4.822 eV |
| ▸ | S9 | — | 0.000 | 4.984 eV |
| ▸ | S10 | — | 0.097 | 5.074 eV |
| ▸ | S11 | — | 0.000 | 5.104 eV |
| ▸ | S12 | — | 0.000 | 5.144 eV |
| ▸ | S13 | — | 0.131 | 5.325 eV |
| ▸ | S14 | — | 0.000 | 5.364 eV |
| ▸ | S15 | — | 0.000 | 5.387 eV |
| ▸ | S16 | — | 0.000 | 5.472 eV |
| ▸ | S17 | — | 0.151 | 5.476 eV |
| ▸ | S18 | — | 0.000 | 5.527 eV |
| ▸ | S19 | — | 0.000 | 5.556 eV |
| ▸ | S20 | — | 0.060 | 5.596 eV |
| ▸ | S21 | — | 0.000 | 5.610 eV |
| ▸ | S22 | — | 0.000 | 5.654 eV |
| ▸ | S23 | — | 0.322 | 5.728 eV |
| ▸ | S24 | — | 0.000 | 5.761 eV |
| ▸ | S25 | — | 0.000 | 5.785 eV |
| ▸ | S26 | — | 0.028 | 5.838 eV |
| ▸ | S27 | — | 0.013 | 5.977 eV |
| ▸ | S28 | — | 0.000 | 5.997 eV |
| ▸ | S29 | — | 0.000 | 6.004 eV |
| ▸ | S30 | — | 0.000 | 6.026 eV |
| ▸ | S31 | — | 0.000 | 6.040 eV |
| ▸ | S32 | — | 0.000 | 6.069 eV |
| ▸ | S33 | — | 0.000 | 6.132 eV |
| ▸ | S34 | — | 0.381 | 6.168 eV |
| ▸ | S35 | — | 0.014 | 6.302 eV |
| ▸ | S36 | — | 0.000 | 6.336 eV |
| ▸ | S37 | — | 0.000 | 6.495 eV |
| ▸ | S38 | — | 0.034 | 6.572 eV |
| ▸ | S39 | — | 0.000 | 6.578 eV |
| ▸ | S40 | — | 0.000 | 6.580 eV |
| ▸ | S41 | — | 0.000 | 6.610 eV |
| ▸ | S42 | — | 0.000 | 6.610 eV |
| ▸ | S43 | — | 0.021 | 6.645 eV |
| ▸ | S44 | — | 0.000 | 6.686 eV |
| ▸ | S45 | — | 0.306 | 6.695 eV |
| ▸ | S46 | — | 0.000 | 6.706 eV |
| ▸ | S47 | — | 0.000 | 6.734 eV |
| ▸ | S48 | — | 0.000 | 6.766 eV |
| ▸ | S49 | — | 0.002 | 6.768 eV |
| ▸ | S50 | — | 0.000 | 6.804 eV |
| ▸ | S51 | — | 0.062 | 6.822 eV |
| ▸ | S52 | — | 0.003 | 6.863 eV |
| ▸ | S53 | — | 0.000 | 6.874 eV |
| ▸ | S54 | — | 0.000 | 6.959 eV |
| ▸ | S55 | — | 0.000 | 6.968 eV |
| ▸ | S56 | — | 0.004 | 6.990 eV |
| ▸ | S57 | — | 0.067 | 6.997 eV |
| ▸ | S58 | — | 0.000 | 7.013 eV |
| ▸ | S59 | — | 0.000 | 7.065 eV |
| ▸ | S60 | — | 0.000 | 7.069 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -97562.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:33:35
Added 2026-09-15 08:52:35
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-dithiophen-2-yl-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID138554858
PubChem CID 138554858
Formula C26H10F2S6
Mass 552.7 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2195 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix