TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Bu | 0.336 | 2.887 eV |
| ▸ | S2 | Bg | 0.000 | 3.275 eV |
| ▸ | S3 | Ag | 0.000 | 3.358 eV |
| ▸ | S4 | Au | 0.000 | 3.557 eV |
| ▸ | S5 | Ag | 0.000 | 4.477 eV |
| ▸ | S6 | Bu | 0.487 | 4.712 eV |
| ▸ | S7 | Bu | 0.280 | 4.817 eV |
| ▸ | S8 | Ag | 0.000 | 4.879 eV |
| ▸ | S9 | Bu | 0.309 | 5.393 eV |
| ▸ | S10 | Bg | 0.000 | 5.425 eV |
| ▸ | S11 | Bu | 0.276 | 5.500 eV |
| ▸ | S12 | Ag | 0.000 | 5.612 eV |
| ▸ | S13 | Au | 0.000 | 5.642 eV |
| ▸ | S14 | Au | 0.000 | 5.816 eV |
| ▸ | S15 | Ag | 0.000 | 5.838 eV |
| ▸ | S16 | Bg | 0.000 | 5.981 eV |
| ▸ | S17 | Bu | 0.103 | 6.117 eV |
| ▸ | S18 | Au | 0.001 | 6.171 eV |
| ▸ | S19 | Ag | 0.000 | 6.294 eV |
| ▸ | S20 | Bu | 0.020 | 6.340 eV |
| ▸ | S21 | Bg | 0.000 | 6.468 eV |
| ▸ | S22 | Ag | 0.000 | 6.490 eV |
| ▸ | S23 | Bu | 0.014 | 6.590 eV |
| ▸ | S24 | Bg | 0.000 | 6.773 eV |
| ▸ | S25 | Bg | 0.000 | 6.814 eV |
| ▸ | S26 | Au | 0.001 | 6.814 eV |
| ▸ | S27 | Bu | 0.382 | 6.900 eV |
| ▸ | S28 | Bu | 1.104 | 6.934 eV |
| ▸ | S29 | Bg | 0.000 | 6.982 eV |
| ▸ | S30 | Ag | 0.000 | 6.990 eV |
| ▸ | S31 | Au | 0.000 | 7.062 eV |
| ▸ | S32 | Bg | 0.000 | 7.092 eV |
| ▸ | S33 | Au | 0.001 | 7.096 eV |
| ▸ | S34 | Ag | 0.000 | 7.125 eV |
| ▸ | S35 | Ag | 0.000 | 7.299 eV |
| ▸ | S36 | Bg | 0.000 | 7.351 eV |
| ▸ | S37 | Ag | 0.000 | 7.395 eV |
| ▸ | S38 | Au | 0.006 | 7.429 eV |
| ▸ | S39 | Bg | 0.000 | 7.440 eV |
| ▸ | S40 | Au | 0.004 | 7.464 eV |
| ▸ | S41 | Au | 0.000 | 7.570 eV |
| ▸ | S42 | Bu | 0.211 | 7.614 eV |
| ▸ | S43 | Bg | 0.000 | 7.667 eV |
| ▸ | S44 | Au | 0.006 | 7.677 eV |
| ▸ | S45 | Bg | 0.000 | 7.740 eV |
| ▸ | S46 | Bu | 0.038 | 7.741 eV |
| ▸ | S47 | Ag | 0.000 | 7.756 eV |
| ▸ | S48 | Bu | 1.008 | 7.826 eV |
| ▸ | S49 | Au | 0.000 | 7.839 eV |
| ▸ | S50 | Bg | 0.000 | 7.861 eV |
| ▸ | S51 | Bg | 0.000 | 7.913 eV |
| ▸ | S52 | Au | 0.009 | 7.915 eV |
| ▸ | S53 | Ag | 0.000 | 7.924 eV |
| ▸ | S54 | Bg | 0.000 | 7.997 eV |
| ▸ | S55 | Bu | 0.388 | 8.013 eV |
| ▸ | S56 | Bg | 0.000 | 8.073 eV |
| ▸ | S57 | Ag | 0.001 | 8.105 eV |
| ▸ | S58 | Bu | 0.405 | 8.106 eV |
| ▸ | S59 | Au | 0.002 | 8.113 eV |
| ▸ | S60 | Au | 0.002 | 8.137 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42476.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:41:09
Legacy ID None
System
Full Name Thioindigo
Short Name thioindigo
Formula C16H8O2S2
Mass 296.4 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 |
|---|---|---|---|---|---|---|---|
| 1751 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix