TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.094 | 1.450 eV |
| ▸ | S2 | — | 0.100 | 2.578 eV |
| ▸ | S3 | — | 0.695 | 2.693 eV |
| ▸ | S4 | — | 1.438 | 3.191 eV |
| ▸ | S5 | — | 0.010 | 3.415 eV |
| ▸ | S6 | — | 0.442 | 3.509 eV |
| ▸ | S7 | — | 0.010 | 3.844 eV |
| ▸ | S8 | — | 0.233 | 3.970 eV |
| ▸ | S9 | — | 0.208 | 4.146 eV |
| ▸ | S10 | — | 0.056 | 4.215 eV |
| ▸ | S11 | — | 0.246 | 4.405 eV |
| ▸ | S12 | — | 0.009 | 4.462 eV |
| ▸ | S13 | — | 0.020 | 4.513 eV |
| ▸ | S14 | — | 0.030 | 4.704 eV |
| ▸ | S15 | — | 0.003 | 4.813 eV |
| ▸ | S16 | — | 0.020 | 4.832 eV |
| ▸ | S17 | — | 0.252 | 4.883 eV |
| ▸ | S18 | — | 0.270 | 4.894 eV |
| ▸ | S19 | — | 0.031 | 4.977 eV |
| ▸ | S20 | — | 0.122 | 5.042 eV |
| ▸ | S21 | — | 0.000 | 5.047 eV |
| ▸ | S22 | — | 0.182 | 5.143 eV |
| ▸ | S23 | — | 0.035 | 5.243 eV |
| ▸ | S24 | — | 0.001 | 5.265 eV |
| ▸ | S25 | — | 0.001 | 5.284 eV |
| ▸ | S26 | — | 0.034 | 5.297 eV |
| ▸ | S27 | — | 0.014 | 5.334 eV |
| ▸ | S28 | — | 0.008 | 5.374 eV |
| ▸ | S29 | — | 0.072 | 5.416 eV |
| ▸ | S30 | — | 0.001 | 5.455 eV |
| ▸ | S31 | — | 0.128 | 5.484 eV |
| ▸ | S32 | — | 0.062 | 5.504 eV |
| ▸ | S33 | — | 0.057 | 5.574 eV |
| ▸ | S34 | — | 0.013 | 5.578 eV |
| ▸ | S35 | — | 0.324 | 5.581 eV |
| ▸ | S36 | — | 0.092 | 5.630 eV |
| ▸ | S37 | — | 0.043 | 5.665 eV |
| ▸ | S38 | — | 0.001 | 5.695 eV |
| ▸ | S39 | — | 0.017 | 5.703 eV |
| ▸ | S40 | — | 0.056 | 5.717 eV |
| ▸ | S41 | — | 0.007 | 5.801 eV |
| ▸ | S42 | — | 0.007 | 5.829 eV |
| ▸ | S43 | — | 0.000 | 5.877 eV |
| ▸ | S44 | — | 0.133 | 5.903 eV |
| ▸ | S45 | — | 0.020 | 5.923 eV |
| ▸ | S46 | — | 0.008 | 5.969 eV |
| ▸ | S47 | — | 0.020 | 5.980 eV |
| ▸ | S48 | — | 0.206 | 6.006 eV |
| ▸ | S49 | — | 0.067 | 6.028 eV |
| ▸ | S50 | — | 0.047 | 6.106 eV |
| ▸ | S51 | — | 0.003 | 6.160 eV |
| ▸ | S52 | — | 0.061 | 6.173 eV |
| ▸ | S53 | — | 0.169 | 6.193 eV |
| ▸ | S54 | — | 0.107 | 6.231 eV |
| ▸ | S55 | — | 0.068 | 6.270 eV |
| ▸ | S56 | — | 0.000 | 6.285 eV |
| ▸ | S57 | — | 0.087 | 6.322 eV |
| ▸ | S58 | — | 0.015 | 6.325 eV |
| ▸ | S59 | — | 0.021 | 6.375 eV |
| ▸ | S60 | — | 0.115 | 6.455 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -209291.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 02:05:11
Added 2026-09-15 09:31:41
Legacy ID None
System
Full Name 7-Fluoro-6,17-bis(3-fluoroselenophen-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 CID141655057
PubChem CID 141655057
Formula C26H9F3S4Se2
Mass 664.5 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 |
|---|---|---|---|---|---|---|---|
| 2240 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix