TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.978 | 3.500 eV |
| ▸ | S2 | Bu | 0.747 | 3.913 eV |
| ▸ | S3 | Ag | 0.000 | 4.086 eV |
| ▸ | S4 | Ag | 0.000 | 4.251 eV |
| ▸ | S5 | Ag | 0.000 | 4.661 eV |
| ▸ | S6 | Bu | 0.329 | 4.704 eV |
| ▸ | S7 | Bg | 0.000 | 4.792 eV |
| ▸ | S8 | Ag | 0.000 | 4.803 eV |
| ▸ | S9 | Bu | 0.428 | 4.989 eV |
| ▸ | S10 | Bu | 0.164 | 5.087 eV |
| ▸ | S11 | Ag | 0.000 | 5.226 eV |
| ▸ | S12 | Bu | 0.043 | 5.252 eV |
| ▸ | S13 | Au | 0.000 | 5.263 eV |
| ▸ | S14 | Ag | 0.000 | 5.312 eV |
| ▸ | S15 | Bu | 0.111 | 5.381 eV |
| ▸ | S16 | Ag | 0.000 | 5.398 eV |
| ▸ | S17 | Bg | 0.000 | 5.455 eV |
| ▸ | S18 | Au | 0.001 | 5.527 eV |
| ▸ | S19 | Bg | 0.000 | 5.569 eV |
| ▸ | S20 | Bu | 0.259 | 5.580 eV |
| ▸ | S21 | Au | 0.000 | 5.596 eV |
| ▸ | S22 | Bg | 0.000 | 5.617 eV |
| ▸ | S23 | Bu | 0.726 | 5.683 eV |
| ▸ | S24 | Ag | 0.000 | 5.770 eV |
| ▸ | S25 | Ag | 0.000 | 5.800 eV |
| ▸ | S26 | Bu | 0.043 | 5.832 eV |
| ▸ | S27 | Au | 0.000 | 5.848 eV |
| ▸ | S28 | Ag | 0.000 | 6.003 eV |
| ▸ | S29 | Bg | 0.000 | 6.007 eV |
| ▸ | S30 | Bu | 0.308 | 6.014 eV |
| ▸ | S31 | Au | 0.001 | 6.062 eV |
| ▸ | S32 | Bg | 0.000 | 6.090 eV |
| ▸ | S33 | Bu | 0.116 | 6.107 eV |
| ▸ | S34 | Au | 0.000 | 6.150 eV |
| ▸ | S35 | Ag | 0.000 | 6.178 eV |
| ▸ | S36 | Ag | 0.000 | 6.306 eV |
| ▸ | S37 | Bg | 0.000 | 6.320 eV |
| ▸ | S38 | Au | 0.000 | 6.323 eV |
| ▸ | S39 | Bu | 0.657 | 6.334 eV |
| ▸ | S40 | Ag | 0.000 | 6.460 eV |
| ▸ | S41 | Bu | 0.240 | 6.490 eV |
| ▸ | S42 | Bu | 0.105 | 6.577 eV |
| ▸ | S43 | Bg | 0.000 | 6.596 eV |
| ▸ | S44 | Ag | 0.000 | 6.644 eV |
| ▸ | S45 | Bu | 0.097 | 6.647 eV |
| ▸ | S46 | Au | 0.000 | 6.675 eV |
| ▸ | S47 | Ag | 0.000 | 6.713 eV |
| ▸ | S48 | Bu | 0.040 | 6.739 eV |
| ▸ | S49 | Ag | 0.000 | 6.740 eV |
| ▸ | S50 | Bg | 0.000 | 6.754 eV |
| ▸ | S51 | Au | 0.000 | 6.757 eV |
| ▸ | S52 | Ag | 0.000 | 6.775 eV |
| ▸ | S53 | Au | 0.004 | 6.849 eV |
| ▸ | S54 | Ag | 0.000 | 6.874 eV |
| ▸ | S55 | Bg | 0.000 | 6.874 eV |
| ▸ | S56 | Bu | 0.051 | 6.920 eV |
| ▸ | S57 | Au | 0.005 | 6.970 eV |
| ▸ | S58 | Ag | 0.000 | 6.977 eV |
| ▸ | S59 | Bu | 0.037 | 6.988 eV |
| ▸ | S60 | Bg | 0.000 | 6.989 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102964.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:52:32
Added 2026-09-15 08:48:29
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluorothiophen-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 CID138554606
PubChem CID 138554606
Formula C26H8F4S6
Mass 588.7 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2189 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix