TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.375 | 3.953 eV |
| ▸ | S2 | — | 0.458 | 4.034 eV |
| ▸ | S3 | — | 0.012 | 4.096 eV |
| ▸ | S4 | — | 0.715 | 4.208 eV |
| ▸ | S5 | — | 2.513 | 4.259 eV |
| ▸ | S6 | — | 0.008 | 4.757 eV |
| ▸ | S7 | — | 0.003 | 4.774 eV |
| ▸ | S8 | — | 0.231 | 4.787 eV |
| ▸ | S9 | — | 0.006 | 4.976 eV |
| ▸ | S10 | — | 0.012 | 5.000 eV |
| ▸ | S11 | — | 0.055 | 5.141 eV |
| ▸ | S12 | — | 0.000 | 5.221 eV |
| ▸ | S13 | — | 0.001 | 5.318 eV |
| ▸ | S14 | — | 0.031 | 5.356 eV |
| ▸ | S15 | — | 0.046 | 5.405 eV |
| ▸ | S16 | — | 0.011 | 5.431 eV |
| ▸ | S17 | — | 0.083 | 5.474 eV |
| ▸ | S18 | — | 0.244 | 5.490 eV |
| ▸ | S19 | — | 0.001 | 5.498 eV |
| ▸ | S20 | — | 0.001 | 5.557 eV |
| ▸ | S21 | — | 0.168 | 5.586 eV |
| ▸ | S22 | — | 0.000 | 5.637 eV |
| ▸ | S23 | — | 0.090 | 5.703 eV |
| ▸ | S24 | — | 0.094 | 5.718 eV |
| ▸ | S25 | — | 0.039 | 5.777 eV |
| ▸ | S26 | — | 0.080 | 5.825 eV |
| ▸ | S27 | — | 0.004 | 5.886 eV |
| ▸ | S28 | — | 0.086 | 5.908 eV |
| ▸ | S29 | — | 0.004 | 5.953 eV |
| ▸ | S30 | — | 0.024 | 5.992 eV |
| ▸ | S31 | — | 0.000 | 6.053 eV |
| ▸ | S32 | — | 0.010 | 6.142 eV |
| ▸ | S33 | — | 0.001 | 6.152 eV |
| ▸ | S34 | — | 0.079 | 6.174 eV |
| ▸ | S35 | — | 0.057 | 6.184 eV |
| ▸ | S36 | — | 0.015 | 6.284 eV |
| ▸ | S37 | — | 0.001 | 6.341 eV |
| ▸ | S38 | — | 0.082 | 6.382 eV |
| ▸ | S39 | — | 0.000 | 6.460 eV |
| ▸ | S40 | — | 0.036 | 6.500 eV |
| ▸ | S41 | — | 0.215 | 6.547 eV |
| ▸ | S42 | — | 0.050 | 6.583 eV |
| ▸ | S43 | — | 0.003 | 6.609 eV |
| ▸ | S44 | — | 0.001 | 6.657 eV |
| ▸ | S45 | — | 0.075 | 6.690 eV |
| ▸ | S46 | — | 0.049 | 6.696 eV |
| ▸ | S47 | — | 0.007 | 6.719 eV |
| ▸ | S48 | — | 0.041 | 6.747 eV |
| ▸ | S49 | — | 0.001 | 6.812 eV |
| ▸ | S50 | — | 0.048 | 6.814 eV |
| ▸ | S51 | — | 0.011 | 6.838 eV |
| ▸ | S52 | — | 0.003 | 6.868 eV |
| ▸ | S53 | — | 0.007 | 6.894 eV |
| ▸ | S54 | — | 0.004 | 6.906 eV |
| ▸ | S55 | — | 0.042 | 6.913 eV |
| ▸ | S56 | — | 0.077 | 6.940 eV |
| ▸ | S57 | — | 0.002 | 6.977 eV |
| ▸ | S58 | — | 0.011 | 6.995 eV |
| ▸ | S59 | — | 0.026 | 7.048 eV |
| ▸ | S60 | — | 0.005 | 7.052 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -97562.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:19:33
Added 2026-09-15 08:35:25
Legacy ID None
System
Full Name 6,17-Bis(3-fluorothiophen-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 CID138554455
PubChem CID 138554455
Formula C26H10F2S6
Mass 552.7 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2176 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix