TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.149 | 3.297 eV |
| ▸ | S2 | A' | 0.022 | 3.832 eV |
| ▸ | S3 | A' | 0.085 | 4.212 eV |
| ▸ | S4 | A' | 1.588 | 4.518 eV |
| ▸ | S5 | A" | 0.000 | 4.717 eV |
| ▸ | S6 | A' | 0.022 | 4.750 eV |
| ▸ | S7 | A' | 0.730 | 5.015 eV |
| ▸ | S8 | A' | 0.524 | 5.044 eV |
| ▸ | S9 | A' | 0.062 | 5.259 eV |
| ▸ | S10 | A" | 0.000 | 5.371 eV |
| ▸ | S11 | A' | 0.517 | 5.525 eV |
| ▸ | S12 | A' | 0.522 | 5.623 eV |
| ▸ | S13 | A' | 0.135 | 5.659 eV |
| ▸ | S14 | A' | 0.008 | 5.730 eV |
| ▸ | S15 | A' | 0.381 | 5.758 eV |
| ▸ | S16 | A" | 0.000 | 5.784 eV |
| ▸ | S17 | A' | 0.245 | 5.984 eV |
| ▸ | S18 | A' | 0.040 | 6.088 eV |
| ▸ | S19 | A' | 0.011 | 6.214 eV |
| ▸ | S20 | A" | 0.000 | 6.218 eV |
| ▸ | S21 | A' | 0.270 | 6.366 eV |
| ▸ | S22 | A" | 0.000 | 6.450 eV |
| ▸ | S23 | A" | 0.000 | 6.457 eV |
| ▸ | S24 | A" | 0.000 | 6.498 eV |
| ▸ | S25 | A' | 0.022 | 6.505 eV |
| ▸ | S26 | A' | 0.075 | 6.580 eV |
| ▸ | S27 | A" | 0.000 | 6.642 eV |
| ▸ | S28 | A' | 0.144 | 6.656 eV |
| ▸ | S29 | A' | 0.034 | 6.698 eV |
| ▸ | S30 | A" | 0.000 | 6.731 eV |
| ▸ | S31 | A' | 0.109 | 6.759 eV |
| ▸ | S32 | A' | 0.045 | 6.820 eV |
| ▸ | S33 | A" | 0.000 | 6.842 eV |
| ▸ | S34 | A' | 0.128 | 6.885 eV |
| ▸ | S35 | A" | 0.006 | 6.892 eV |
| ▸ | S36 | A' | 0.020 | 6.966 eV |
| ▸ | S37 | A" | 0.000 | 6.985 eV |
| ▸ | S38 | A" | 0.000 | 6.995 eV |
| ▸ | S39 | A' | 0.002 | 7.040 eV |
| ▸ | S40 | A' | 0.030 | 7.182 eV |
| ▸ | S41 | A" | 0.004 | 7.185 eV |
| ▸ | S42 | A" | 0.000 | 7.247 eV |
| ▸ | S43 | A" | 0.000 | 7.267 eV |
| ▸ | S44 | A' | 0.021 | 7.272 eV |
| ▸ | S45 | A' | 0.007 | 7.323 eV |
| ▸ | S46 | A" | 0.001 | 7.372 eV |
| ▸ | S47 | A' | 0.090 | 7.381 eV |
| ▸ | S48 | A' | 0.088 | 7.437 eV |
| ▸ | S49 | A" | 0.000 | 7.467 eV |
| ▸ | S50 | A" | 0.000 | 7.469 eV |
| ▸ | S51 | A' | 0.108 | 7.493 eV |
| ▸ | S52 | A" | 0.000 | 7.508 eV |
| ▸ | S53 | A" | 0.000 | 7.544 eV |
| ▸ | S54 | A' | 0.025 | 7.585 eV |
| ▸ | S55 | A' | 0.152 | 7.655 eV |
| ▸ | S56 | A" | 0.001 | 7.681 eV |
| ▸ | S57 | A" | 0.004 | 7.744 eV |
| ▸ | S58 | A" | 0.000 | 7.755 eV |
| ▸ | S59 | A' | 0.005 | 7.757 eV |
| ▸ | S60 | A" | 0.000 | 7.782 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44669.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:27:18
Legacy ID None
System
Full Name 16,24-Dithiahexacyclo[12.10.0.03,12.05,10.015,23.017,22]tetracosa-1,3,5,7,9,11,13,15(23),17,19,21-undecaene
Short Name CID102220016
Formula C22H12S2
Mass 340.5 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 |
|---|---|---|---|---|---|---|---|
| 1457 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix