TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.697 | 3.920 eV |
| ▸ | S2 | Bu | 0.420 | 3.977 eV |
| ▸ | S3 | Ag | 0.000 | 4.013 eV |
| ▸ | S4 | Ag | 0.000 | 4.158 eV |
| ▸ | S5 | Bu | 2.925 | 4.187 eV |
| ▸ | S6 | Bg | 0.000 | 4.651 eV |
| ▸ | S7 | Au | 0.000 | 4.678 eV |
| ▸ | S8 | Bu | 0.315 | 4.701 eV |
| ▸ | S9 | Ag | 0.000 | 4.708 eV |
| ▸ | S10 | Bg | 0.000 | 4.794 eV |
| ▸ | S11 | Au | 0.000 | 4.863 eV |
| ▸ | S12 | Ag | 0.000 | 4.900 eV |
| ▸ | S13 | Bg | 0.000 | 4.918 eV |
| ▸ | S14 | Bu | 0.041 | 4.962 eV |
| ▸ | S15 | Ag | 0.000 | 5.051 eV |
| ▸ | S16 | Au | 0.001 | 5.137 eV |
| ▸ | S17 | Bu | 0.252 | 5.143 eV |
| ▸ | S18 | Bg | 0.000 | 5.145 eV |
| ▸ | S19 | Ag | 0.000 | 5.361 eV |
| ▸ | S20 | Au | 0.000 | 5.371 eV |
| ▸ | S21 | Bu | 0.101 | 5.400 eV |
| ▸ | S22 | Ag | 0.000 | 5.418 eV |
| ▸ | S23 | Bu | 0.114 | 5.534 eV |
| ▸ | S24 | Ag | 0.000 | 5.640 eV |
| ▸ | S25 | Bg | 0.000 | 5.646 eV |
| ▸ | S26 | Bu | 0.330 | 5.662 eV |
| ▸ | S27 | Bu | 0.050 | 5.750 eV |
| ▸ | S28 | Ag | 0.000 | 5.751 eV |
| ▸ | S29 | Au | 0.000 | 5.906 eV |
| ▸ | S30 | Bu | 0.181 | 5.943 eV |
| ▸ | S31 | Ag | 0.000 | 5.991 eV |
| ▸ | S32 | Bg | 0.000 | 5.991 eV |
| ▸ | S33 | Au | 0.001 | 6.058 eV |
| ▸ | S34 | Ag | 0.000 | 6.124 eV |
| ▸ | S35 | Bg | 0.000 | 6.174 eV |
| ▸ | S36 | Au | 0.002 | 6.199 eV |
| ▸ | S37 | Ag | 0.000 | 6.213 eV |
| ▸ | S38 | Bu | 0.238 | 6.225 eV |
| ▸ | S39 | Bg | 0.000 | 6.255 eV |
| ▸ | S40 | Ag | 0.000 | 6.270 eV |
| ▸ | S41 | Au | 0.000 | 6.280 eV |
| ▸ | S42 | Bu | 0.004 | 6.333 eV |
| ▸ | S43 | Ag | 0.000 | 6.454 eV |
| ▸ | S44 | Bu | 0.064 | 6.483 eV |
| ▸ | S45 | Bg | 0.000 | 6.535 eV |
| ▸ | S46 | Bu | 0.076 | 6.544 eV |
| ▸ | S47 | Ag | 0.000 | 6.579 eV |
| ▸ | S48 | Au | 0.010 | 6.586 eV |
| ▸ | S49 | Bg | 0.000 | 6.605 eV |
| ▸ | S50 | Bu | 0.094 | 6.618 eV |
| ▸ | S51 | Au | 0.000 | 6.628 eV |
| ▸ | S52 | Bu | 0.363 | 6.650 eV |
| ▸ | S53 | Ag | 0.000 | 6.686 eV |
| ▸ | S54 | Ag | 0.000 | 6.696 eV |
| ▸ | S55 | Au | 0.001 | 6.722 eV |
| ▸ | S56 | Bg | 0.000 | 6.782 eV |
| ▸ | S57 | Bu | 0.024 | 6.793 eV |
| ▸ | S58 | Au | 0.001 | 6.827 eV |
| ▸ | S59 | Ag | 0.000 | 6.830 eV |
| ▸ | S60 | Bg | 0.000 | 6.833 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -211997.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 12:29:12
Added 2026-09-15 09:29:19
Legacy ID None
System
Full Name 6,17-Bis(3,4-difluoroselenophen-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 CID141655053
PubChem CID 141655053
Formula C26H8F4S4Se2
Mass 682.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2237 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix