TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.427 | 3.430 eV |
| ▸ | S2 | Bu | 0.305 | 3.889 eV |
| ▸ | S3 | Ag | 0.000 | 4.133 eV |
| ▸ | S4 | Bu | 1.740 | 4.460 eV |
| ▸ | S5 | Bu | 0.896 | 4.640 eV |
| ▸ | S6 | Ag | 0.000 | 4.728 eV |
| ▸ | S7 | Ag | 0.000 | 4.767 eV |
| ▸ | S8 | Au | 0.000 | 4.783 eV |
| ▸ | S9 | Bg | 0.000 | 4.799 eV |
| ▸ | S10 | Bu | 0.514 | 5.103 eV |
| ▸ | S11 | Ag | 0.000 | 5.103 eV |
| ▸ | S12 | Ag | 0.000 | 5.262 eV |
| ▸ | S13 | Au | 0.000 | 5.407 eV |
| ▸ | S14 | Bg | 0.000 | 5.410 eV |
| ▸ | S15 | Bu | 0.263 | 5.423 eV |
| ▸ | S16 | Ag | 0.000 | 5.436 eV |
| ▸ | S17 | Bu | 0.585 | 5.557 eV |
| ▸ | S18 | Ag | 0.000 | 5.701 eV |
| ▸ | S19 | Ag | 0.000 | 5.721 eV |
| ▸ | S20 | Bu | 0.094 | 5.747 eV |
| ▸ | S21 | Bg | 0.000 | 5.781 eV |
| ▸ | S22 | Au | 0.000 | 5.785 eV |
| ▸ | S23 | Bu | 0.119 | 5.861 eV |
| ▸ | S24 | Ag | 0.000 | 5.981 eV |
| ▸ | S25 | Bu | 0.167 | 6.044 eV |
| ▸ | S26 | Bu | 0.298 | 6.152 eV |
| ▸ | S27 | Ag | 0.000 | 6.172 eV |
| ▸ | S28 | Au | 0.000 | 6.190 eV |
| ▸ | S29 | Bg | 0.000 | 6.196 eV |
| ▸ | S30 | Ag | 0.000 | 6.293 eV |
| ▸ | S31 | Bu | 0.979 | 6.354 eV |
| ▸ | S32 | Ag | 0.000 | 6.383 eV |
| ▸ | S33 | Au | 0.000 | 6.440 eV |
| ▸ | S34 | Bu | 0.149 | 6.506 eV |
| ▸ | S35 | Bu | 0.131 | 6.542 eV |
| ▸ | S36 | Ag | 0.000 | 6.574 eV |
| ▸ | S37 | Bg | 0.000 | 6.581 eV |
| ▸ | S38 | Bg | 0.000 | 6.622 eV |
| ▸ | S39 | Ag | 0.000 | 6.632 eV |
| ▸ | S40 | Bu | 0.007 | 6.650 eV |
| ▸ | S41 | Au | 0.000 | 6.675 eV |
| ▸ | S42 | Bg | 0.000 | 6.717 eV |
| ▸ | S43 | Ag | 0.000 | 6.729 eV |
| ▸ | S44 | Bg | 0.000 | 6.798 eV |
| ▸ | S45 | Bu | 0.013 | 6.805 eV |
| ▸ | S46 | Ag | 0.000 | 6.842 eV |
| ▸ | S47 | Bu | 0.122 | 6.871 eV |
| ▸ | S48 | Au | 0.012 | 6.924 eV |
| ▸ | S49 | Ag | 0.000 | 6.970 eV |
| ▸ | S50 | Bu | 0.119 | 6.999 eV |
| ▸ | S51 | Ag | 0.000 | 7.006 eV |
| ▸ | S52 | Bg | 0.000 | 7.014 eV |
| ▸ | S53 | Au | 0.001 | 7.022 eV |
| ▸ | S54 | Ag | 0.000 | 7.072 eV |
| ▸ | S55 | Bu | 0.129 | 7.086 eV |
| ▸ | S56 | Bg | 0.000 | 7.144 eV |
| ▸ | S57 | Ag | 0.000 | 7.202 eV |
| ▸ | S58 | Bg | 0.000 | 7.214 eV |
| ▸ | S59 | Au | 0.000 | 7.215 eV |
| ▸ | S60 | Bu | 0.062 | 7.230 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -70489.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:27:26
Added 2026-09-14 07:09:53
Legacy ID None
System
Full Name 5,13,20,28-Tetrathiaoctacyclo[14.14.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{18,29}.0^{19,27}.0^{21,26}]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene
Short Name CID102189386
PubChem CID 102189386
Formula C26H12S4
Mass 452.6 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 |
|---|---|---|---|---|---|---|---|
| 1815 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix