TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.303 | 3.683 eV |
| ▸ | S2 | A' | 0.078 | 3.919 eV |
| ▸ | S3 | A" | 0.001 | 4.197 eV |
| ▸ | S4 | A' | 0.062 | 4.627 eV |
| ▸ | S5 | A' | 0.417 | 4.777 eV |
| ▸ | S6 | A' | 0.100 | 4.942 eV |
| ▸ | S7 | A' | 0.015 | 5.162 eV |
| ▸ | S8 | A' | 0.478 | 5.232 eV |
| ▸ | S9 | A" | 0.000 | 5.308 eV |
| ▸ | S10 | A' | 0.052 | 5.560 eV |
| ▸ | S11 | A" | 0.001 | 5.560 eV |
| ▸ | S12 | A' | 0.313 | 5.739 eV |
| ▸ | S13 | A' | 0.015 | 5.742 eV |
| ▸ | S14 | A' | 0.055 | 5.903 eV |
| ▸ | S15 | A' | 0.021 | 5.983 eV |
| ▸ | S16 | A" | 0.001 | 5.992 eV |
| ▸ | S17 | A' | 0.450 | 6.172 eV |
| ▸ | S18 | A' | 0.278 | 6.238 eV |
| ▸ | S19 | A" | 0.000 | 6.320 eV |
| ▸ | S20 | A' | 0.169 | 6.389 eV |
| ▸ | S21 | A" | 0.000 | 6.411 eV |
| ▸ | S22 | A' | 0.031 | 6.449 eV |
| ▸ | S23 | A" | 0.000 | 6.544 eV |
| ▸ | S24 | A' | 0.078 | 6.604 eV |
| ▸ | S25 | A" | 0.000 | 6.648 eV |
| ▸ | S26 | A' | 0.197 | 6.679 eV |
| ▸ | S27 | A' | 0.062 | 6.727 eV |
| ▸ | S28 | A" | 0.000 | 6.767 eV |
| ▸ | S29 | A" | 0.000 | 6.866 eV |
| ▸ | S30 | A' | 0.108 | 6.872 eV |
| ▸ | S31 | A' | 0.149 | 6.914 eV |
| ▸ | S32 | A" | 0.000 | 6.947 eV |
| ▸ | S33 | A' | 0.221 | 6.968 eV |
| ▸ | S34 | A" | 0.000 | 6.970 eV |
| ▸ | S35 | A" | 0.000 | 6.989 eV |
| ▸ | S36 | A' | 0.318 | 7.075 eV |
| ▸ | S37 | A' | 0.067 | 7.137 eV |
| ▸ | S38 | A" | 0.001 | 7.156 eV |
| ▸ | S39 | A" | 0.000 | 7.205 eV |
| ▸ | S40 | A' | 0.064 | 7.230 eV |
| ▸ | S41 | A" | 0.000 | 7.282 eV |
| ▸ | S42 | A' | 0.103 | 7.282 eV |
| ▸ | S43 | A" | 0.000 | 7.369 eV |
| ▸ | S44 | A" | 0.000 | 7.403 eV |
| ▸ | S45 | A" | 0.003 | 7.453 eV |
| ▸ | S46 | A' | 0.364 | 7.481 eV |
| ▸ | S47 | A" | 0.000 | 7.496 eV |
| ▸ | S48 | A' | 0.544 | 7.501 eV |
| ▸ | S49 | A" | 0.000 | 7.584 eV |
| ▸ | S50 | A' | 0.002 | 7.627 eV |
| ▸ | S51 | A" | 0.000 | 7.634 eV |
| ▸ | S52 | A' | 0.016 | 7.666 eV |
| ▸ | S53 | A" | 0.000 | 7.704 eV |
| ▸ | S54 | A' | 0.136 | 7.708 eV |
| ▸ | S55 | A" | 0.001 | 7.754 eV |
| ▸ | S56 | A' | 0.013 | 7.784 eV |
| ▸ | S57 | A' | 0.026 | 7.810 eV |
| ▸ | S58 | A" | 0.001 | 7.816 eV |
| ▸ | S59 | A" | 0.001 | 7.840 eV |
| ▸ | S60 | A' | 0.111 | 7.860 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38292.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:05:17
Added 2026-09-10 20:34:48
Legacy ID None
System
Full Name (2E)-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
Short Name CID137224523
PubChem CID 137224523
Formula C20H13N3OS
Mass 343.4 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 |
|---|---|---|---|---|---|---|---|
| 1485 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix