TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.837 | 2.968 eV |
| ▸ | S2 | A' | 0.072 | 3.836 eV |
| ▸ | S3 | A" | 0.000 | 3.881 eV |
| ▸ | S4 | A' | 0.000 | 4.248 eV |
| ▸ | S5 | A' | 0.028 | 4.320 eV |
| ▸ | S6 | A' | 0.024 | 4.512 eV |
| ▸ | S7 | A" | 0.000 | 4.666 eV |
| ▸ | S8 | A' | 0.007 | 4.675 eV |
| ▸ | S9 | A" | 0.000 | 4.736 eV |
| ▸ | S10 | A" | 0.000 | 4.854 eV |
| ▸ | S11 | A' | 0.040 | 4.866 eV |
| ▸ | S12 | A' | 0.002 | 4.904 eV |
| ▸ | S13 | A' | 0.073 | 5.059 eV |
| ▸ | S14 | A" | 0.000 | 5.079 eV |
| ▸ | S15 | A' | 0.293 | 5.081 eV |
| ▸ | S16 | A" | 0.000 | 5.191 eV |
| ▸ | S17 | A" | 0.000 | 5.278 eV |
| ▸ | S18 | A" | 0.000 | 5.367 eV |
| ▸ | S19 | A' | 0.025 | 5.389 eV |
| ▸ | S20 | A' | 0.010 | 5.456 eV |
| ▸ | S21 | A" | 0.000 | 5.562 eV |
| ▸ | S22 | A' | 0.003 | 5.649 eV |
| ▸ | S23 | A" | 0.000 | 5.710 eV |
| ▸ | S24 | A' | 0.000 | 5.757 eV |
| ▸ | S25 | A" | 0.000 | 5.760 eV |
| ▸ | S26 | A' | 0.056 | 5.847 eV |
| ▸ | S27 | A' | 0.001 | 5.956 eV |
| ▸ | S28 | A" | 0.000 | 5.957 eV |
| ▸ | S29 | A' | 0.012 | 6.050 eV |
| ▸ | S30 | A" | 0.002 | 6.085 eV |
| ▸ | S31 | A" | 0.001 | 6.100 eV |
| ▸ | S32 | A' | 0.013 | 6.107 eV |
| ▸ | S33 | A' | 0.012 | 6.198 eV |
| ▸ | S34 | A' | 0.026 | 6.214 eV |
| ▸ | S35 | A" | 0.002 | 6.271 eV |
| ▸ | S36 | A' | 0.042 | 6.318 eV |
| ▸ | S37 | A" | 0.000 | 6.333 eV |
| ▸ | S38 | A' | 0.018 | 6.422 eV |
| ▸ | S39 | A" | 0.000 | 6.447 eV |
| ▸ | S40 | A' | 0.013 | 6.448 eV |
| ▸ | S41 | A" | 0.000 | 6.465 eV |
| ▸ | S42 | A" | 0.000 | 6.480 eV |
| ▸ | S43 | A" | 0.000 | 6.581 eV |
| ▸ | S44 | A' | 0.009 | 6.606 eV |
| ▸ | S45 | A" | 0.000 | 6.645 eV |
| ▸ | S46 | A" | 0.000 | 6.695 eV |
| ▸ | S47 | A' | 0.019 | 6.722 eV |
| ▸ | S48 | A" | 0.000 | 6.724 eV |
| ▸ | S49 | A" | 0.000 | 6.761 eV |
| ▸ | S50 | A' | 0.006 | 6.828 eV |
| ▸ | S51 | A" | 0.003 | 6.891 eV |
| ▸ | S52 | A" | 0.004 | 6.907 eV |
| ▸ | S53 | A" | 0.000 | 6.922 eV |
| ▸ | S54 | A' | 0.019 | 6.926 eV |
| ▸ | S55 | A" | 0.001 | 6.946 eV |
| ▸ | S56 | A' | 0.019 | 6.980 eV |
| ▸ | S57 | A' | 0.002 | 6.986 eV |
| ▸ | S58 | A" | 0.000 | 6.996 eV |
| ▸ | S59 | A" | 0.001 | 7.018 eV |
| ▸ | S60 | A" | 0.000 | 7.038 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -347686.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:14:36
Added 2026-09-15 07:29:57
Legacy ID None
System
Full Name 2,5-Bis(5-selenophen-2-ylselenophen-2-yl)selenophene
Short Name 5se
PubChem CID 85723591
Formula C20H12Se5
Mass 647.2 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 |
|---|---|---|---|---|---|---|---|
| 2105 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix