TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.436 | 3.200 eV |
| ▸ | S2 | A' | 0.006 | 4.142 eV |
| ▸ | S3 | A" | 0.000 | 4.245 eV |
| ▸ | S4 | A' | 0.001 | 4.540 eV |
| ▸ | S5 | A' | 0.022 | 4.583 eV |
| ▸ | S6 | A' | 0.006 | 4.671 eV |
| ▸ | S7 | A" | 0.000 | 4.726 eV |
| ▸ | S8 | A' | 0.052 | 4.979 eV |
| ▸ | S9 | A" | 0.000 | 4.985 eV |
| ▸ | S10 | A' | 0.082 | 4.998 eV |
| ▸ | S11 | A" | 0.000 | 5.079 eV |
| ▸ | S12 | A" | 0.000 | 5.332 eV |
| ▸ | S13 | A' | 0.160 | 5.356 eV |
| ▸ | S14 | A" | 0.000 | 5.372 eV |
| ▸ | S15 | A' | 0.037 | 5.504 eV |
| ▸ | S16 | A" | 0.000 | 5.558 eV |
| ▸ | S17 | A" | 0.000 | 5.659 eV |
| ▸ | S18 | A' | 0.038 | 5.843 eV |
| ▸ | S19 | A" | 0.000 | 5.925 eV |
| ▸ | S20 | A' | 0.009 | 5.929 eV |
| ▸ | S21 | A' | 0.005 | 6.015 eV |
| ▸ | S22 | A' | 0.042 | 6.094 eV |
| ▸ | S23 | A" | 0.004 | 6.126 eV |
| ▸ | S24 | A" | 0.000 | 6.187 eV |
| ▸ | S25 | A' | 0.017 | 6.217 eV |
| ▸ | S26 | A' | 0.078 | 6.330 eV |
| ▸ | S27 | A" | 0.001 | 6.333 eV |
| ▸ | S28 | A" | 0.000 | 6.359 eV |
| ▸ | S29 | A' | 0.009 | 6.446 eV |
| ▸ | S30 | A" | 0.000 | 6.488 eV |
| ▸ | S31 | A" | 0.000 | 6.593 eV |
| ▸ | S32 | A' | 0.024 | 6.598 eV |
| ▸ | S33 | A" | 0.000 | 6.606 eV |
| ▸ | S34 | A" | 0.000 | 6.682 eV |
| ▸ | S35 | A" | 0.000 | 6.844 eV |
| ▸ | S36 | A' | 0.013 | 6.847 eV |
| ▸ | S37 | A" | 0.000 | 6.853 eV |
| ▸ | S38 | A" | 0.003 | 6.933 eV |
| ▸ | S39 | A' | 0.004 | 6.962 eV |
| ▸ | S40 | A" | 0.002 | 6.963 eV |
| ▸ | S41 | A" | 0.000 | 7.023 eV |
| ▸ | S42 | A" | 0.000 | 7.043 eV |
| ▸ | S43 | A' | 0.009 | 7.049 eV |
| ▸ | S44 | A" | 0.000 | 7.099 eV |
| ▸ | S45 | A' | 0.003 | 7.125 eV |
| ▸ | S46 | A" | 0.000 | 7.137 eV |
| ▸ | S47 | A' | 0.001 | 7.190 eV |
| ▸ | S48 | A" | 0.000 | 7.204 eV |
| ▸ | S49 | A' | 0.053 | 7.241 eV |
| ▸ | S50 | A' | 0.013 | 7.275 eV |
| ▸ | S51 | A" | 0.000 | 7.281 eV |
| ▸ | S52 | A" | 0.002 | 7.299 eV |
| ▸ | S53 | A" | 0.001 | 7.324 eV |
| ▸ | S54 | A" | 0.003 | 7.337 eV |
| ▸ | S55 | A" | 0.000 | 7.363 eV |
| ▸ | S56 | A' | 0.182 | 7.370 eV |
| ▸ | S57 | A" | 0.005 | 7.418 eV |
| ▸ | S58 | A" | 0.000 | 7.468 eV |
| ▸ | S59 | A' | 0.054 | 7.477 eV |
| ▸ | S60 | A" | 0.004 | 7.545 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -278153.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:12:25
Added 2026-09-15 07:29:37
Legacy ID None
System
Full Name 2-Selenophen-2-yl-5-(5-selenophen-2-ylselenophen-2-yl)selenophene
Short Name 4se
PubChem CID 85723585
Formula C16H10Se4
Mass 518.1 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 |
|---|---|---|---|---|---|---|---|
| 2104 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix