TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 2.493 eV |
| ▸ | S2 | — | 0.381 | 2.720 eV |
| ▸ | S3 | — | 0.007 | 3.742 eV |
| ▸ | S4 | — | 0.014 | 3.875 eV |
| ▸ | S5 | — | 2.669 | 4.127 eV |
| ▸ | S6 | — | 0.023 | 4.189 eV |
| ▸ | S7 | — | 0.022 | 4.223 eV |
| ▸ | S8 | — | 0.030 | 4.348 eV |
| ▸ | S9 | — | 0.116 | 4.359 eV |
| ▸ | S10 | — | 0.725 | 4.525 eV |
| ▸ | S11 | — | 0.081 | 4.558 eV |
| ▸ | S12 | — | 0.315 | 4.580 eV |
| ▸ | S13 | — | 0.009 | 4.595 eV |
| ▸ | S14 | — | 0.104 | 4.637 eV |
| ▸ | S15 | — | 0.020 | 4.773 eV |
| ▸ | S16 | — | 0.002 | 4.803 eV |
| ▸ | S17 | — | 0.010 | 4.957 eV |
| ▸ | S18 | — | 0.091 | 5.055 eV |
| ▸ | S19 | — | 0.000 | 5.118 eV |
| ▸ | S20 | — | 0.012 | 5.184 eV |
| ▸ | S21 | — | 0.111 | 5.202 eV |
| ▸ | S22 | — | 0.001 | 5.216 eV |
| ▸ | S23 | — | 0.047 | 5.262 eV |
| ▸ | S24 | — | 0.028 | 5.383 eV |
| ▸ | S25 | — | 0.001 | 5.409 eV |
| ▸ | S26 | — | 0.058 | 5.427 eV |
| ▸ | S27 | — | 0.037 | 5.430 eV |
| ▸ | S28 | — | 0.018 | 5.490 eV |
| ▸ | S29 | — | 0.040 | 5.527 eV |
| ▸ | S30 | — | 0.023 | 5.554 eV |
| ▸ | S31 | — | 0.038 | 5.613 eV |
| ▸ | S32 | — | 0.006 | 5.732 eV |
| ▸ | S33 | — | 0.020 | 5.737 eV |
| ▸ | S34 | — | 0.092 | 5.756 eV |
| ▸ | S35 | — | 0.109 | 5.808 eV |
| ▸ | S36 | — | 0.004 | 5.874 eV |
| ▸ | S37 | — | 0.000 | 5.898 eV |
| ▸ | S38 | — | 0.012 | 5.911 eV |
| ▸ | S39 | — | 0.103 | 5.937 eV |
| ▸ | S40 | — | 0.003 | 5.997 eV |
| ▸ | S41 | — | 0.003 | 6.042 eV |
| ▸ | S42 | — | 0.011 | 6.072 eV |
| ▸ | S43 | — | 0.001 | 6.122 eV |
| ▸ | S44 | — | 0.001 | 6.161 eV |
| ▸ | S45 | — | 0.001 | 6.198 eV |
| ▸ | S46 | — | 0.003 | 6.203 eV |
| ▸ | S47 | — | 0.006 | 6.245 eV |
| ▸ | S48 | — | 0.000 | 6.275 eV |
| ▸ | S49 | — | 0.001 | 6.327 eV |
| ▸ | S50 | — | 0.003 | 6.349 eV |
| ▸ | S51 | — | 0.060 | 6.365 eV |
| ▸ | S52 | — | 0.001 | 6.367 eV |
| ▸ | S53 | — | 0.025 | 6.383 eV |
| ▸ | S54 | — | 0.011 | 6.427 eV |
| ▸ | S55 | — | 0.008 | 6.437 eV |
| ▸ | S56 | — | 0.009 | 6.494 eV |
| ▸ | S57 | — | 0.114 | 6.514 eV |
| ▸ | S58 | — | 0.037 | 6.530 eV |
| ▸ | S59 | — | 0.007 | 6.536 eV |
| ▸ | S60 | — | 0.173 | 6.557 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211993.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 01:26:17
Added 2026-09-15 09:07:06
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluorothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13,15(19),16,20-nonaene
Short Name CID141655003
PubChem CID 141655003
Formula C26H8F4S4Se2
Mass 682.5 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 |
|---|---|---|---|---|---|---|---|
| 2212 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix