TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.733 | 3.606 eV |
| ▸ | S2 | Ag | 0.000 | 3.709 eV |
| ▸ | S3 | Bu | 0.680 | 3.908 eV |
| ▸ | S4 | Bu | 0.140 | 3.941 eV |
| ▸ | S5 | Ag | 0.000 | 3.974 eV |
| ▸ | S6 | Ag | 0.000 | 4.026 eV |
| ▸ | S7 | Bu | 1.040 | 4.094 eV |
| ▸ | S8 | Bg | 0.000 | 4.140 eV |
| ▸ | S9 | Au | 0.000 | 4.141 eV |
| ▸ | S10 | Ag | 0.000 | 4.401 eV |
| ▸ | S11 | Bu | 2.421 | 4.403 eV |
| ▸ | S12 | Ag | 0.000 | 4.656 eV |
| ▸ | S13 | Bu | 0.039 | 4.663 eV |
| ▸ | S14 | Bg | 0.000 | 4.720 eV |
| ▸ | S15 | Ag | 0.000 | 4.787 eV |
| ▸ | S16 | Au | 0.000 | 4.803 eV |
| ▸ | S17 | Bg | 0.000 | 4.882 eV |
| ▸ | S18 | Bu | 0.076 | 4.904 eV |
| ▸ | S19 | Au | 0.000 | 4.994 eV |
| ▸ | S20 | Bg | 0.000 | 5.008 eV |
| ▸ | S21 | Bu | 0.022 | 5.027 eV |
| ▸ | S22 | Ag | 0.000 | 5.032 eV |
| ▸ | S23 | Ag | 0.000 | 5.035 eV |
| ▸ | S24 | Bu | 0.035 | 5.069 eV |
| ▸ | S25 | Bu | 0.229 | 5.168 eV |
| ▸ | S26 | Ag | 0.000 | 5.197 eV |
| ▸ | S27 | Ag | 0.000 | 5.219 eV |
| ▸ | S28 | Au | 0.000 | 5.350 eV |
| ▸ | S29 | Bu | 0.015 | 5.426 eV |
| ▸ | S30 | Bu | 0.200 | 5.434 eV |
| ▸ | S31 | Ag | 0.000 | 5.461 eV |
| ▸ | S32 | Bu | 0.037 | 5.511 eV |
| ▸ | S33 | Ag | 0.000 | 5.524 eV |
| ▸ | S34 | Bu | 0.046 | 5.597 eV |
| ▸ | S35 | Ag | 0.000 | 5.609 eV |
| ▸ | S36 | Bg | 0.000 | 5.638 eV |
| ▸ | S37 | Ag | 0.000 | 5.641 eV |
| ▸ | S38 | Bu | 0.076 | 5.665 eV |
| ▸ | S39 | Ag | 0.000 | 5.739 eV |
| ▸ | S40 | Bu | 0.465 | 5.765 eV |
| ▸ | S41 | Bu | 0.350 | 5.815 eV |
| ▸ | S42 | Ag | 0.000 | 5.823 eV |
| ▸ | S43 | Ag | 0.000 | 5.834 eV |
| ▸ | S44 | Bu | 0.052 | 5.869 eV |
| ▸ | S45 | Au | 0.001 | 5.898 eV |
| ▸ | S46 | Ag | 0.000 | 5.901 eV |
| ▸ | S47 | Bu | 0.075 | 5.937 eV |
| ▸ | S48 | Bg | 0.000 | 6.033 eV |
| ▸ | S49 | Ag | 0.000 | 6.049 eV |
| ▸ | S50 | Bu | 0.020 | 6.049 eV |
| ▸ | S51 | Bu | 0.724 | 6.082 eV |
| ▸ | S52 | Au | 0.001 | 6.103 eV |
| ▸ | S53 | Ag | 0.000 | 6.112 eV |
| ▸ | S54 | Ag | 0.000 | 6.128 eV |
| ▸ | S55 | Bu | 0.185 | 6.168 eV |
| ▸ | S56 | Bg | 0.000 | 6.177 eV |
| ▸ | S57 | Au | 0.000 | 6.195 eV |
| ▸ | S58 | Au | 0.001 | 6.211 eV |
| ▸ | S59 | Bu | 0.630 | 6.214 eV |
| ▸ | S60 | Ag | 0.000 | 6.215 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -223316.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 22:56:19
Added 2026-09-15 09:07:55
Legacy ID None
System
Full Name 6,17-Bis(3-fluorobenzo[f][1]benzoselenol-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 CID141655004
PubChem CID 141655004
Formula C42H18F2S4Se2
Mass 846.8 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 |
|---|---|---|---|---|---|---|---|
| 2213 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix