TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 3.460 | 3.281 eV |
| ▸ | S2 | Ag | 0.000 | 3.686 eV |
| ▸ | S3 | Bu | 0.474 | 3.806 eV |
| ▸ | S4 | Bu | 0.374 | 3.877 eV |
| ▸ | S5 | Ag | 0.000 | 4.001 eV |
| ▸ | S6 | Ag | 0.000 | 4.094 eV |
| ▸ | S7 | Bg | 0.000 | 4.142 eV |
| ▸ | S8 | Au | 0.000 | 4.143 eV |
| ▸ | S9 | Bu | 0.128 | 4.257 eV |
| ▸ | S10 | Ag | 0.000 | 4.380 eV |
| ▸ | S11 | Ag | 0.000 | 4.478 eV |
| ▸ | S12 | Bu | 1.112 | 4.674 eV |
| ▸ | S13 | Bg | 0.000 | 4.696 eV |
| ▸ | S14 | Ag | 0.000 | 4.733 eV |
| ▸ | S15 | Au | 0.000 | 4.772 eV |
| ▸ | S16 | Bu | 0.015 | 4.802 eV |
| ▸ | S17 | Bu | 0.612 | 4.866 eV |
| ▸ | S18 | Bg | 0.000 | 4.879 eV |
| ▸ | S19 | Ag | 0.000 | 4.953 eV |
| ▸ | S20 | Bu | 0.120 | 4.980 eV |
| ▸ | S21 | Ag | 0.000 | 5.026 eV |
| ▸ | S22 | Au | 0.000 | 5.035 eV |
| ▸ | S23 | Bg | 0.000 | 5.066 eV |
| ▸ | S24 | Bu | 0.138 | 5.080 eV |
| ▸ | S25 | Bu | 0.029 | 5.133 eV |
| ▸ | S26 | Ag | 0.000 | 5.165 eV |
| ▸ | S27 | Ag | 0.000 | 5.321 eV |
| ▸ | S28 | Ag | 0.000 | 5.355 eV |
| ▸ | S29 | Bu | 0.093 | 5.369 eV |
| ▸ | S30 | Au | 0.000 | 5.374 eV |
| ▸ | S31 | Ag | 0.000 | 5.484 eV |
| ▸ | S32 | Bu | 0.502 | 5.522 eV |
| ▸ | S33 | Bu | 0.062 | 5.547 eV |
| ▸ | S34 | Bg | 0.000 | 5.601 eV |
| ▸ | S35 | Bu | 0.072 | 5.621 eV |
| ▸ | S36 | Ag | 0.000 | 5.640 eV |
| ▸ | S37 | Ag | 0.000 | 5.689 eV |
| ▸ | S38 | Bu | 1.715 | 5.694 eV |
| ▸ | S39 | Ag | 0.000 | 5.714 eV |
| ▸ | S40 | Bu | 0.140 | 5.720 eV |
| ▸ | S41 | Bu | 0.211 | 5.809 eV |
| ▸ | S42 | Bu | 0.039 | 5.836 eV |
| ▸ | S43 | Ag | 0.000 | 5.865 eV |
| ▸ | S44 | Ag | 0.000 | 5.901 eV |
| ▸ | S45 | Au | 0.000 | 5.908 eV |
| ▸ | S46 | Ag | 0.000 | 5.937 eV |
| ▸ | S47 | Bu | 0.022 | 5.956 eV |
| ▸ | S48 | Bg | 0.000 | 6.028 eV |
| ▸ | S49 | Ag | 0.000 | 6.034 eV |
| ▸ | S50 | Au | 0.001 | 6.062 eV |
| ▸ | S51 | Bu | 0.209 | 6.069 eV |
| ▸ | S52 | Bg | 0.000 | 6.099 eV |
| ▸ | S53 | Ag | 0.000 | 6.104 eV |
| ▸ | S54 | Au | 0.000 | 6.113 eV |
| ▸ | S55 | Bu | 0.599 | 6.157 eV |
| ▸ | S56 | Bu | 0.044 | 6.223 eV |
| ▸ | S57 | Ag | 0.000 | 6.230 eV |
| ▸ | S58 | Au | 0.001 | 6.241 eV |
| ▸ | S59 | Bg | 0.000 | 6.252 eV |
| ▸ | S60 | Bu | 0.070 | 6.268 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -223316.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 23:43:07
Added 2026-09-15 09:18:33
Legacy ID None
System
Full Name 6,17-Bis(3-fluorobenzo[f][1]benzoselenol-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 CID141655029
PubChem CID 141655029
Formula C42H18F2S4Se2
Mass 846.8 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2225 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix