TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.104 | 3.327 eV |
| ▸ | S2 | A' | 0.309 | 3.700 eV |
| ▸ | S3 | A' | 0.651 | 4.089 eV |
| ▸ | S4 | A' | 1.140 | 4.128 eV |
| ▸ | S5 | A' | 0.509 | 4.537 eV |
| ▸ | S6 | A' | 0.028 | 4.645 eV |
| ▸ | S7 | A" | 0.000 | 4.863 eV |
| ▸ | S8 | A' | 0.211 | 4.931 eV |
| ▸ | S9 | A' | 0.014 | 4.948 eV |
| ▸ | S10 | A" | 0.000 | 4.988 eV |
| ▸ | S11 | A' | 0.260 | 5.018 eV |
| ▸ | S12 | A' | 1.320 | 5.138 eV |
| ▸ | S13 | A' | 0.220 | 5.194 eV |
| ▸ | S14 | A' | 0.029 | 5.375 eV |
| ▸ | S15 | A' | 0.187 | 5.497 eV |
| ▸ | S16 | A" | 0.000 | 5.512 eV |
| ▸ | S17 | A' | 0.387 | 5.523 eV |
| ▸ | S18 | A" | 0.000 | 5.613 eV |
| ▸ | S19 | A' | 0.197 | 5.616 eV |
| ▸ | S20 | A' | 0.024 | 5.640 eV |
| ▸ | S21 | A' | 0.030 | 5.730 eV |
| ▸ | S22 | A' | 0.064 | 5.830 eV |
| ▸ | S23 | A' | 0.288 | 5.913 eV |
| ▸ | S24 | A' | 0.148 | 5.991 eV |
| ▸ | S25 | A' | 0.009 | 6.061 eV |
| ▸ | S26 | A' | 0.062 | 6.076 eV |
| ▸ | S27 | A" | 0.000 | 6.101 eV |
| ▸ | S28 | A" | 0.000 | 6.172 eV |
| ▸ | S29 | A' | 0.318 | 6.188 eV |
| ▸ | S30 | A' | 0.018 | 6.286 eV |
| ▸ | S31 | A' | 0.027 | 6.356 eV |
| ▸ | S32 | A' | 0.133 | 6.419 eV |
| ▸ | S33 | A" | 0.000 | 6.436 eV |
| ▸ | S34 | A' | 0.041 | 6.446 eV |
| ▸ | S35 | A" | 0.000 | 6.470 eV |
| ▸ | S36 | A' | 0.038 | 6.547 eV |
| ▸ | S37 | A" | 0.000 | 6.568 eV |
| ▸ | S38 | A' | 0.125 | 6.588 eV |
| ▸ | S39 | A' | 0.085 | 6.597 eV |
| ▸ | S40 | A" | 0.000 | 6.648 eV |
| ▸ | S41 | A' | 0.116 | 6.651 eV |
| ▸ | S42 | A' | 0.002 | 6.748 eV |
| ▸ | S43 | A" | 0.000 | 6.751 eV |
| ▸ | S44 | A" | 0.000 | 6.778 eV |
| ▸ | S45 | A' | 0.113 | 6.786 eV |
| ▸ | S46 | A' | 0.072 | 6.806 eV |
| ▸ | S47 | A" | 0.000 | 6.815 eV |
| ▸ | S48 | A" | 0.000 | 6.829 eV |
| ▸ | S49 | A' | 0.045 | 6.859 eV |
| ▸ | S50 | A' | 0.074 | 6.920 eV |
| ▸ | S51 | A' | 0.158 | 6.938 eV |
| ▸ | S52 | A" | 0.000 | 6.953 eV |
| ▸ | S53 | A" | 0.001 | 7.009 eV |
| ▸ | S54 | A' | 0.057 | 7.015 eV |
| ▸ | S55 | A" | 0.002 | 7.065 eV |
| ▸ | S56 | A' | 0.056 | 7.098 eV |
| ▸ | S57 | A" | 0.000 | 7.106 eV |
| ▸ | S58 | A' | 0.218 | 7.123 eV |
| ▸ | S59 | A" | 0.004 | 7.145 eV |
| ▸ | S60 | A" | 0.001 | 7.158 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -61759.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:27:43
Added 2026-09-14 08:28:45
Legacy ID None
System
Full Name 16,21,29-Trithiaoctacyclo[15.14.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,30}.0^{20,28}.0^{22,27}]hentriaconta-1(31),2,4,6,8,10,12,14,17,19(30),20(28),22,24,26-tetradecaene
Short Name CID57913394
PubChem CID 57913394
Formula C28H14S3
Mass 446.6 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 |
|---|---|---|---|---|---|---|---|
| 1976 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix