TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.956 | 3.848 eV |
| ▸ | S2 | Au | 0.878 | 4.127 eV |
| ▸ | S3 | Ag | 0.000 | 4.354 eV |
| ▸ | S4 | Au | 0.023 | 4.518 eV |
| ▸ | S5 | Ag | 0.000 | 4.740 eV |
| ▸ | S6 | Ag | 0.000 | 4.840 eV |
| ▸ | S7 | Au | 0.232 | 4.925 eV |
| ▸ | S8 | Au | 1.824 | 4.967 eV |
| ▸ | S9 | Au | 0.015 | 4.992 eV |
| ▸ | S10 | Ag | 0.000 | 5.097 eV |
| ▸ | S11 | Ag | 0.000 | 5.214 eV |
| ▸ | S12 | Au | 0.429 | 5.308 eV |
| ▸ | S13 | Ag | 0.000 | 5.318 eV |
| ▸ | S14 | Au | 0.466 | 5.326 eV |
| ▸ | S15 | Ag | 0.000 | 5.350 eV |
| ▸ | S16 | Ag | 0.000 | 5.447 eV |
| ▸ | S17 | Au | 0.000 | 5.514 eV |
| ▸ | S18 | Au | 0.525 | 5.580 eV |
| ▸ | S19 | Ag | 0.000 | 5.584 eV |
| ▸ | S20 | Ag | 0.000 | 5.618 eV |
| ▸ | S21 | Ag | 0.000 | 5.728 eV |
| ▸ | S22 | Au | 0.000 | 5.743 eV |
| ▸ | S23 | Ag | 0.000 | 5.791 eV |
| ▸ | S24 | Au | 0.008 | 5.819 eV |
| ▸ | S25 | Au | 0.075 | 5.906 eV |
| ▸ | S26 | Ag | 0.000 | 6.084 eV |
| ▸ | S27 | Ag | 0.000 | 6.095 eV |
| ▸ | S28 | Au | 0.006 | 6.106 eV |
| ▸ | S29 | Au | 0.002 | 6.186 eV |
| ▸ | S30 | Ag | 0.000 | 6.215 eV |
| ▸ | S31 | Au | 0.008 | 6.223 eV |
| ▸ | S32 | Au | 0.023 | 6.253 eV |
| ▸ | S33 | Ag | 0.000 | 6.258 eV |
| ▸ | S34 | Au | 0.042 | 6.288 eV |
| ▸ | S35 | Ag | 0.000 | 6.317 eV |
| ▸ | S36 | Ag | 0.000 | 6.367 eV |
| ▸ | S37 | Au | 0.043 | 6.390 eV |
| ▸ | S38 | Ag | 0.000 | 6.391 eV |
| ▸ | S39 | Au | 0.399 | 6.401 eV |
| ▸ | S40 | Ag | 0.000 | 6.463 eV |
| ▸ | S41 | Au | 0.342 | 6.473 eV |
| ▸ | S42 | Au | 0.251 | 6.535 eV |
| ▸ | S43 | Ag | 0.000 | 6.542 eV |
| ▸ | S44 | Au | 0.212 | 6.564 eV |
| ▸ | S45 | Au | 0.210 | 6.574 eV |
| ▸ | S46 | Ag | 0.000 | 6.617 eV |
| ▸ | S47 | Ag | 0.000 | 6.626 eV |
| ▸ | S48 | Au | 0.007 | 6.632 eV |
| ▸ | S49 | Ag | 0.000 | 6.658 eV |
| ▸ | S50 | Ag | 0.000 | 6.694 eV |
| ▸ | S51 | Au | 0.422 | 6.696 eV |
| ▸ | S52 | Au | 0.005 | 6.764 eV |
| ▸ | S53 | Ag | 0.000 | 6.806 eV |
| ▸ | S54 | Au | 0.351 | 6.828 eV |
| ▸ | S55 | Ag | 0.000 | 6.832 eV |
| ▸ | S56 | Au | 0.075 | 6.845 eV |
| ▸ | S57 | Au | 0.035 | 6.888 eV |
| ▸ | S58 | Ag | 0.000 | 6.892 eV |
| ▸ | S59 | Au | 0.106 | 6.906 eV |
| ▸ | S60 | Au | 0.014 | 6.932 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -78881.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:20:10
Added 2026-09-15 10:25:57
Legacy ID None
System
Full Name 9,22-Diphenyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
Short Name CID57913382
PubChem CID 57913382
Formula C34H18S4
Mass 554.8 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2296 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix