TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.056 | 3.770 eV |
| ▸ | S2 | A' | 0.930 | 3.968 eV |
| ▸ | S3 | A' | 0.102 | 4.365 eV |
| ▸ | S4 | A' | 0.685 | 4.588 eV |
| ▸ | S5 | A' | 0.067 | 4.711 eV |
| ▸ | S6 | A" | 0.000 | 4.912 eV |
| ▸ | S7 | A' | 0.427 | 5.006 eV |
| ▸ | S8 | A" | 0.000 | 5.037 eV |
| ▸ | S9 | A' | 0.310 | 5.071 eV |
| ▸ | S10 | A' | 0.558 | 5.230 eV |
| ▸ | S11 | A' | 0.219 | 5.361 eV |
| ▸ | S12 | A' | 0.304 | 5.412 eV |
| ▸ | S13 | A" | 0.000 | 5.510 eV |
| ▸ | S14 | A' | 0.073 | 5.576 eV |
| ▸ | S15 | A" | 0.000 | 5.649 eV |
| ▸ | S16 | A' | 0.153 | 5.662 eV |
| ▸ | S17 | A' | 0.182 | 5.734 eV |
| ▸ | S18 | A' | 0.245 | 5.855 eV |
| ▸ | S19 | A' | 0.030 | 5.982 eV |
| ▸ | S20 | A' | 0.016 | 6.005 eV |
| ▸ | S21 | A' | 0.251 | 6.095 eV |
| ▸ | S22 | A" | 0.000 | 6.120 eV |
| ▸ | S23 | A' | 0.035 | 6.181 eV |
| ▸ | S24 | A" | 0.000 | 6.225 eV |
| ▸ | S25 | A' | 0.082 | 6.257 eV |
| ▸ | S26 | A' | 0.004 | 6.393 eV |
| ▸ | S27 | A' | 0.622 | 6.423 eV |
| ▸ | S28 | A' | 0.081 | 6.462 eV |
| ▸ | S29 | A' | 0.029 | 6.566 eV |
| ▸ | S30 | A' | 0.098 | 6.626 eV |
| ▸ | S31 | A' | 0.018 | 6.701 eV |
| ▸ | S32 | A" | 0.000 | 6.702 eV |
| ▸ | S33 | A" | 0.000 | 6.745 eV |
| ▸ | S34 | A' | 0.220 | 6.748 eV |
| ▸ | S35 | A' | 0.145 | 6.770 eV |
| ▸ | S36 | A" | 0.000 | 6.802 eV |
| ▸ | S37 | A' | 0.103 | 6.875 eV |
| ▸ | S38 | A" | 0.000 | 6.878 eV |
| ▸ | S39 | A' | 0.086 | 6.889 eV |
| ▸ | S40 | A" | 0.000 | 6.905 eV |
| ▸ | S41 | A" | 0.000 | 7.018 eV |
| ▸ | S42 | A' | 0.056 | 7.043 eV |
| ▸ | S43 | A" | 0.004 | 7.064 eV |
| ▸ | S44 | A' | 0.133 | 7.096 eV |
| ▸ | S45 | A' | 0.145 | 7.132 eV |
| ▸ | S46 | A" | 0.003 | 7.160 eV |
| ▸ | S47 | A" | 0.001 | 7.176 eV |
| ▸ | S48 | A" | 0.000 | 7.184 eV |
| ▸ | S49 | A' | 0.010 | 7.211 eV |
| ▸ | S50 | A" | 0.001 | 7.241 eV |
| ▸ | S51 | A' | 0.027 | 7.268 eV |
| ▸ | S52 | A" | 0.000 | 7.302 eV |
| ▸ | S53 | A" | 0.001 | 7.307 eV |
| ▸ | S54 | A' | 0.105 | 7.317 eV |
| ▸ | S55 | A' | 0.010 | 7.353 eV |
| ▸ | S56 | A" | 0.000 | 7.366 eV |
| ▸ | S57 | A" | 0.000 | 7.386 eV |
| ▸ | S58 | A' | 0.087 | 7.434 eV |
| ▸ | S59 | A" | 0.003 | 7.448 eV |
| ▸ | S60 | A" | 0.000 | 7.475 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57579.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:26:33
Added 2026-09-14 08:27:35
Legacy ID None
System
Full Name 5,13,27-Trithiaheptacyclo[14.11.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,26}.0^{19,24}]heptacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25-dodecaene
Short Name CID57913352
PubChem CID 57913352
Formula C24H12S3
Mass 396.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1973 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix