TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.034 | 4.133 eV |
| ▸ | S2 | A' | 0.151 | 4.364 eV |
| ▸ | S3 | A' | 0.030 | 4.602 eV |
| ▸ | S4 | A' | 0.224 | 4.866 eV |
| ▸ | S5 | A' | 0.782 | 4.923 eV |
| ▸ | S6 | A' | 0.503 | 4.981 eV |
| ▸ | S7 | A' | 0.062 | 5.216 eV |
| ▸ | S8 | A' | 0.680 | 5.362 eV |
| ▸ | S9 | A' | 0.148 | 5.442 eV |
| ▸ | S10 | A' | 0.386 | 5.561 eV |
| ▸ | S11 | A" | 0.000 | 5.638 eV |
| ▸ | S12 | A' | 0.024 | 5.695 eV |
| ▸ | S13 | A' | 0.066 | 5.772 eV |
| ▸ | S14 | A' | 0.208 | 5.891 eV |
| ▸ | S15 | A' | 0.114 | 6.020 eV |
| ▸ | S16 | A' | 0.046 | 6.142 eV |
| ▸ | S17 | A' | 0.010 | 6.215 eV |
| ▸ | S18 | A' | 0.246 | 6.273 eV |
| ▸ | S19 | A' | 0.142 | 6.359 eV |
| ▸ | S20 | A' | 0.090 | 6.447 eV |
| ▸ | S21 | A" | 0.000 | 6.455 eV |
| ▸ | S22 | A' | 0.043 | 6.531 eV |
| ▸ | S23 | A' | 0.009 | 6.600 eV |
| ▸ | S24 | A' | 0.048 | 6.627 eV |
| ▸ | S25 | A' | 0.103 | 6.749 eV |
| ▸ | S26 | A' | 0.418 | 6.837 eV |
| ▸ | S27 | A' | 0.134 | 6.898 eV |
| ▸ | S28 | A" | 0.000 | 6.947 eV |
| ▸ | S29 | A' | 0.134 | 6.976 eV |
| ▸ | S30 | A' | 0.036 | 7.060 eV |
| ▸ | S31 | A" | 0.001 | 7.102 eV |
| ▸ | S32 | A' | 0.078 | 7.144 eV |
| ▸ | S33 | A" | 0.002 | 7.160 eV |
| ▸ | S34 | A' | 0.005 | 7.186 eV |
| ▸ | S35 | A" | 0.000 | 7.199 eV |
| ▸ | S36 | A' | 0.365 | 7.208 eV |
| ▸ | S37 | A" | 0.000 | 7.235 eV |
| ▸ | S38 | A' | 0.077 | 7.294 eV |
| ▸ | S39 | A" | 0.001 | 7.305 eV |
| ▸ | S40 | A" | 0.003 | 7.348 eV |
| ▸ | S41 | A' | 0.034 | 7.348 eV |
| ▸ | S42 | A" | 0.001 | 7.349 eV |
| ▸ | S43 | A' | 0.029 | 7.389 eV |
| ▸ | S44 | A" | 0.000 | 7.391 eV |
| ▸ | S45 | A' | 0.201 | 7.401 eV |
| ▸ | S46 | A" | 0.000 | 7.430 eV |
| ▸ | S47 | A" | 0.002 | 7.439 eV |
| ▸ | S48 | A' | 0.103 | 7.479 eV |
| ▸ | S49 | A" | 0.000 | 7.488 eV |
| ▸ | S50 | A' | 0.364 | 7.549 eV |
| ▸ | S51 | A" | 0.000 | 7.585 eV |
| ▸ | S52 | A" | 0.000 | 7.603 eV |
| ▸ | S53 | A" | 0.000 | 7.640 eV |
| ▸ | S54 | A" | 0.001 | 7.679 eV |
| ▸ | S55 | A' | 0.239 | 7.682 eV |
| ▸ | S56 | A' | 0.132 | 7.697 eV |
| ▸ | S57 | A' | 0.068 | 7.717 eV |
| ▸ | S58 | A" | 0.011 | 7.732 eV |
| ▸ | S59 | A" | 0.000 | 7.737 eV |
| ▸ | S60 | A" | 0.001 | 7.777 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35939.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:43:37
Added 2026-09-10 20:33:08
Legacy ID None
System
Full Name 16-Thiahexacyclo[12.11.0.0^{2,7}.0^{8,13}.0^{15,23}.0^{17,22}]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
Short Name CID13409688
PubChem CID 13409688
Formula C24H14S
Mass 334.4 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 |
|---|---|---|---|---|---|---|---|
| 1479 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix