TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 2.107 | 3.552 eV |
| ▸ | S2 | B | 0.620 | 3.957 eV |
| ▸ | S3 | A | 0.000 | 4.158 eV |
| ▸ | S4 | A | 0.000 | 4.323 eV |
| ▸ | S5 | B | 0.462 | 4.725 eV |
| ▸ | S6 | A | 0.000 | 4.728 eV |
| ▸ | S7 | B | 0.146 | 4.754 eV |
| ▸ | S8 | A | 0.000 | 4.807 eV |
| ▸ | S9 | A | 0.000 | 4.941 eV |
| ▸ | S10 | B | 0.031 | 5.000 eV |
| ▸ | S11 | B | 0.184 | 5.050 eV |
| ▸ | S12 | B | 0.035 | 5.220 eV |
| ▸ | S13 | A | 0.000 | 5.254 eV |
| ▸ | S14 | B | 0.002 | 5.291 eV |
| ▸ | S15 | A | 0.001 | 5.315 eV |
| ▸ | S16 | B | 0.022 | 5.351 eV |
| ▸ | S17 | A | 0.002 | 5.379 eV |
| ▸ | S18 | A | 0.000 | 5.414 eV |
| ▸ | S19 | B | 0.187 | 5.465 eV |
| ▸ | S20 | A | 0.003 | 5.502 eV |
| ▸ | S21 | B | 0.725 | 5.597 eV |
| ▸ | S22 | B | 0.007 | 5.634 eV |
| ▸ | S23 | B | 0.357 | 5.724 eV |
| ▸ | S24 | A | 0.002 | 5.780 eV |
| ▸ | S25 | B | 0.019 | 5.817 eV |
| ▸ | S26 | A | 0.000 | 5.829 eV |
| ▸ | S27 | A | 0.002 | 5.938 eV |
| ▸ | S28 | B | 0.052 | 5.955 eV |
| ▸ | S29 | A | 0.000 | 6.019 eV |
| ▸ | S30 | B | 0.269 | 6.020 eV |
| ▸ | S31 | A | 0.001 | 6.038 eV |
| ▸ | S32 | A | 0.003 | 6.152 eV |
| ▸ | S33 | B | 0.060 | 6.200 eV |
| ▸ | S34 | B | 0.283 | 6.250 eV |
| ▸ | S35 | A | 0.000 | 6.283 eV |
| ▸ | S36 | B | 0.019 | 6.310 eV |
| ▸ | S37 | A | 0.000 | 6.378 eV |
| ▸ | S38 | A | 0.001 | 6.429 eV |
| ▸ | S39 | B | 0.069 | 6.476 eV |
| ▸ | S40 | B | 0.104 | 6.500 eV |
| ▸ | S41 | A | 0.000 | 6.528 eV |
| ▸ | S42 | B | 0.493 | 6.536 eV |
| ▸ | S43 | A | 0.001 | 6.551 eV |
| ▸ | S44 | B | 0.100 | 6.605 eV |
| ▸ | S45 | A | 0.000 | 6.643 eV |
| ▸ | S46 | B | 0.018 | 6.643 eV |
| ▸ | S47 | A | 0.000 | 6.710 eV |
| ▸ | S48 | A | 0.002 | 6.722 eV |
| ▸ | S49 | B | 0.029 | 6.796 eV |
| ▸ | S50 | A | 0.000 | 6.828 eV |
| ▸ | S51 | B | 0.065 | 6.835 eV |
| ▸ | S52 | A | 0.000 | 6.865 eV |
| ▸ | S53 | A | 0.000 | 6.892 eV |
| ▸ | S54 | B | 0.003 | 6.895 eV |
| ▸ | S55 | B | 0.020 | 6.918 eV |
| ▸ | S56 | A | 0.000 | 6.927 eV |
| ▸ | S57 | B | 0.049 | 6.959 eV |
| ▸ | S58 | A | 0.002 | 6.979 eV |
| ▸ | S59 | A | 0.001 | 6.988 eV |
| ▸ | S60 | B | 0.061 | 7.025 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -97562.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:27:24
Added 2026-09-15 08:34:46
Legacy ID None
System
Full Name 6,17-Bis(3-fluorothiophen-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 CID138554454
PubChem CID 138554454
Formula C26H10F2S6
Mass 552.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2175 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix