TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 2.106 | 3.442 eV |
| ▸ | S2 | Ag | 0.000 | 4.260 eV |
| ▸ | S3 | Bu | 0.175 | 4.342 eV |
| ▸ | S4 | Ag | 0.000 | 4.545 eV |
| ▸ | S5 | Ag | 0.000 | 4.835 eV |
| ▸ | S6 | Bu | 0.022 | 4.856 eV |
| ▸ | S7 | Ag | 0.000 | 4.875 eV |
| ▸ | S8 | Au | 0.000 | 5.017 eV |
| ▸ | S9 | Bg | 0.000 | 5.040 eV |
| ▸ | S10 | Au | 0.000 | 5.127 eV |
| ▸ | S11 | Bg | 0.000 | 5.136 eV |
| ▸ | S12 | Bu | 0.000 | 5.143 eV |
| ▸ | S13 | Ag | 0.000 | 5.290 eV |
| ▸ | S14 | Bg | 0.000 | 5.351 eV |
| ▸ | S15 | Bu | 0.170 | 5.366 eV |
| ▸ | S16 | Au | 0.000 | 5.372 eV |
| ▸ | S17 | Bg | 0.000 | 5.487 eV |
| ▸ | S18 | Au | 0.000 | 5.490 eV |
| ▸ | S19 | Ag | 0.000 | 5.557 eV |
| ▸ | S20 | Bu | 0.043 | 5.558 eV |
| ▸ | S21 | Bu | 0.075 | 5.745 eV |
| ▸ | S22 | Ag | 0.000 | 5.760 eV |
| ▸ | S23 | Bu | 0.508 | 5.859 eV |
| ▸ | S24 | Bg | 0.000 | 5.911 eV |
| ▸ | S25 | Au | 0.000 | 5.919 eV |
| ▸ | S26 | Ag | 0.000 | 6.065 eV |
| ▸ | S27 | Au | 0.000 | 6.065 eV |
| ▸ | S28 | Ag | 0.000 | 6.091 eV |
| ▸ | S29 | Bu | 0.017 | 6.160 eV |
| ▸ | S30 | Bg | 0.000 | 6.208 eV |
| ▸ | S31 | Bu | 0.020 | 6.250 eV |
| ▸ | S32 | Au | 0.000 | 6.254 eV |
| ▸ | S33 | Bu | 0.020 | 6.307 eV |
| ▸ | S34 | Ag | 0.000 | 6.374 eV |
| ▸ | S35 | Bg | 0.000 | 6.408 eV |
| ▸ | S36 | Ag | 0.000 | 6.509 eV |
| ▸ | S37 | Ag | 0.000 | 6.554 eV |
| ▸ | S38 | Bu | 0.225 | 6.557 eV |
| ▸ | S39 | Ag | 0.000 | 6.655 eV |
| ▸ | S40 | Bu | 0.048 | 6.657 eV |
| ▸ | S41 | Au | 0.000 | 6.719 eV |
| ▸ | S42 | Ag | 0.000 | 6.723 eV |
| ▸ | S43 | Bg | 0.000 | 6.730 eV |
| ▸ | S44 | Bu | 0.396 | 6.750 eV |
| ▸ | S45 | Bg | 0.000 | 6.804 eV |
| ▸ | S46 | Bu | 0.296 | 6.852 eV |
| ▸ | S47 | Bg | 0.000 | 6.875 eV |
| ▸ | S48 | Ag | 0.000 | 6.876 eV |
| ▸ | S49 | Au | 0.001 | 6.910 eV |
| ▸ | S50 | Au | 0.003 | 6.930 eV |
| ▸ | S51 | Bu | 0.955 | 6.931 eV |
| ▸ | S52 | Ag | 0.000 | 6.941 eV |
| ▸ | S53 | Bg | 0.000 | 6.996 eV |
| ▸ | S54 | Ag | 0.000 | 7.005 eV |
| ▸ | S55 | Bu | 0.049 | 7.018 eV |
| ▸ | S56 | Au | 0.002 | 7.019 eV |
| ▸ | S57 | Au | 0.000 | 7.022 eV |
| ▸ | S58 | Au | 0.000 | 7.060 eV |
| ▸ | S59 | Bg | 0.000 | 7.090 eV |
| ▸ | S60 | Ag | 0.000 | 7.123 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -90054.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:10:03
Added 2026-09-15 10:27:11
Legacy ID None
System
Full Name 12-(8,11,15-Trithiatetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-8,11,15-trithiatetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadeca-1(9),2,4,6,10(14),12-hexaene
Short Name CID58049725
PubChem CID 58049725
Formula C24H10S6
Mass 490.7 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2298 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix