TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.111 | 3.464 eV |
| ▸ | S2 | A' | 0.652 | 3.877 eV |
| ▸ | S3 | A' | 0.012 | 4.052 eV |
| ▸ | S4 | A' | 0.006 | 4.203 eV |
| ▸ | S5 | A' | 0.021 | 4.602 eV |
| ▸ | S6 | A" | 0.000 | 4.624 eV |
| ▸ | S7 | A' | 0.271 | 4.669 eV |
| ▸ | S8 | A' | 0.005 | 4.768 eV |
| ▸ | S9 | A" | 0.000 | 4.807 eV |
| ▸ | S10 | A' | 0.023 | 4.881 eV |
| ▸ | S11 | A" | 0.000 | 4.909 eV |
| ▸ | S12 | A" | 0.000 | 4.941 eV |
| ▸ | S13 | A' | 0.266 | 4.956 eV |
| ▸ | S14 | A' | 0.213 | 5.055 eV |
| ▸ | S15 | A' | 0.176 | 5.101 eV |
| ▸ | S16 | A" | 0.000 | 5.162 eV |
| ▸ | S17 | A' | 0.000 | 5.198 eV |
| ▸ | S18 | A" | 0.000 | 5.264 eV |
| ▸ | S19 | A' | 0.033 | 5.276 eV |
| ▸ | S20 | A" | 0.000 | 5.332 eV |
| ▸ | S21 | A' | 0.014 | 5.379 eV |
| ▸ | S22 | A" | 0.000 | 5.519 eV |
| ▸ | S23 | A' | 0.204 | 5.537 eV |
| ▸ | S24 | A" | 0.000 | 5.605 eV |
| ▸ | S25 | A' | 0.766 | 5.632 eV |
| ▸ | S26 | A' | 0.001 | 5.727 eV |
| ▸ | S27 | A' | 0.010 | 5.764 eV |
| ▸ | S28 | A' | 0.019 | 5.820 eV |
| ▸ | S29 | A" | 0.000 | 5.883 eV |
| ▸ | S30 | A' | 0.294 | 5.961 eV |
| ▸ | S31 | A' | 0.056 | 5.965 eV |
| ▸ | S32 | A" | 0.000 | 5.975 eV |
| ▸ | S33 | A" | 0.000 | 5.996 eV |
| ▸ | S34 | A' | 0.171 | 6.062 eV |
| ▸ | S35 | A" | 0.000 | 6.077 eV |
| ▸ | S36 | A" | 0.000 | 6.138 eV |
| ▸ | S37 | A' | 0.040 | 6.163 eV |
| ▸ | S38 | A" | 0.000 | 6.166 eV |
| ▸ | S39 | A" | 0.001 | 6.265 eV |
| ▸ | S40 | A' | 0.171 | 6.282 eV |
| ▸ | S41 | A' | 0.229 | 6.312 eV |
| ▸ | S42 | A' | 0.057 | 6.386 eV |
| ▸ | S43 | A' | 0.164 | 6.401 eV |
| ▸ | S44 | A' | 0.053 | 6.446 eV |
| ▸ | S45 | A' | 0.160 | 6.470 eV |
| ▸ | S46 | A' | 0.108 | 6.532 eV |
| ▸ | S47 | A" | 0.001 | 6.563 eV |
| ▸ | S48 | A' | 0.115 | 6.590 eV |
| ▸ | S49 | A" | 0.005 | 6.594 eV |
| ▸ | S50 | A" | 0.006 | 6.622 eV |
| ▸ | S51 | A' | 0.034 | 6.628 eV |
| ▸ | S52 | A' | 0.016 | 6.683 eV |
| ▸ | S53 | A" | 0.000 | 6.690 eV |
| ▸ | S54 | A' | 0.008 | 6.710 eV |
| ▸ | S55 | A" | 0.000 | 6.724 eV |
| ▸ | S56 | A" | 0.001 | 6.746 eV |
| ▸ | S57 | A' | 0.049 | 6.808 eV |
| ▸ | S58 | A" | 0.000 | 6.843 eV |
| ▸ | S59 | A' | 0.006 | 6.853 eV |
| ▸ | S60 | A" | 0.002 | 6.865 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:46:04
Added 2026-09-15 09:16:03
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluoroselenophen-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 CID141655021
PubChem CID 141655021
Formula C26H8F4S4Se2
Mass 682.5 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 |
|---|---|---|---|---|---|---|---|
| 2222 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix