TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.295 | 2.826 eV |
| ▸ | S2 | A' | 0.070 | 3.567 eV |
| ▸ | S3 | A" | 0.000 | 3.877 eV |
| ▸ | S4 | A' | 0.000 | 4.047 eV |
| ▸ | S5 | A' | 0.121 | 4.157 eV |
| ▸ | S6 | A' | 0.004 | 4.345 eV |
| ▸ | S7 | A' | 0.001 | 4.551 eV |
| ▸ | S8 | A' | 0.018 | 4.584 eV |
| ▸ | S9 | A" | 0.000 | 4.623 eV |
| ▸ | S10 | A' | 0.005 | 4.641 eV |
| ▸ | S11 | A" | 0.000 | 4.668 eV |
| ▸ | S12 | A" | 0.000 | 4.767 eV |
| ▸ | S13 | A' | 0.080 | 4.811 eV |
| ▸ | S14 | A" | 0.000 | 4.860 eV |
| ▸ | S15 | A' | 0.036 | 4.924 eV |
| ▸ | S16 | A' | 0.001 | 4.979 eV |
| ▸ | S17 | A' | 0.022 | 5.060 eV |
| ▸ | S18 | A" | 0.000 | 5.085 eV |
| ▸ | S19 | A' | 0.278 | 5.100 eV |
| ▸ | S20 | A" | 0.000 | 5.189 eV |
| ▸ | S21 | A' | 0.025 | 5.261 eV |
| ▸ | S22 | A" | 0.000 | 5.275 eV |
| ▸ | S23 | A" | 0.000 | 5.331 eV |
| ▸ | S24 | A" | 0.000 | 5.375 eV |
| ▸ | S25 | A' | 0.011 | 5.521 eV |
| ▸ | S26 | A" | 0.000 | 5.559 eV |
| ▸ | S27 | A' | 0.044 | 5.630 eV |
| ▸ | S28 | A" | 0.000 | 5.648 eV |
| ▸ | S29 | A' | 0.013 | 5.696 eV |
| ▸ | S30 | A" | 0.000 | 5.702 eV |
| ▸ | S31 | A' | 0.012 | 5.719 eV |
| ▸ | S32 | A' | 0.002 | 5.773 eV |
| ▸ | S33 | A' | 0.031 | 5.837 eV |
| ▸ | S34 | A' | 0.003 | 5.908 eV |
| ▸ | S35 | A" | 0.000 | 5.924 eV |
| ▸ | S36 | A' | 0.003 | 5.952 eV |
| ▸ | S37 | A" | 0.000 | 5.968 eV |
| ▸ | S38 | A' | 0.004 | 6.044 eV |
| ▸ | S39 | A" | 0.005 | 6.048 eV |
| ▸ | S40 | A' | 0.023 | 6.092 eV |
| ▸ | S41 | A" | 0.000 | 6.142 eV |
| ▸ | S42 | A" | 0.001 | 6.167 eV |
| ▸ | S43 | A' | 0.042 | 6.175 eV |
| ▸ | S44 | A' | 0.021 | 6.272 eV |
| ▸ | S45 | A" | 0.000 | 6.277 eV |
| ▸ | S46 | A" | 0.000 | 6.324 eV |
| ▸ | S47 | A" | 0.000 | 6.330 eV |
| ▸ | S48 | A' | 0.018 | 6.347 eV |
| ▸ | S49 | A' | 0.004 | 6.382 eV |
| ▸ | S50 | A" | 0.000 | 6.395 eV |
| ▸ | S51 | A" | 0.000 | 6.434 eV |
| ▸ | S52 | A' | 0.012 | 6.453 eV |
| ▸ | S53 | A" | 0.001 | 6.455 eV |
| ▸ | S54 | A' | 0.003 | 6.516 eV |
| ▸ | S55 | A' | 0.001 | 6.550 eV |
| ▸ | S56 | A" | 0.000 | 6.553 eV |
| ▸ | S57 | A' | 0.029 | 6.574 eV |
| ▸ | S58 | A" | 0.000 | 6.634 eV |
| ▸ | S59 | A" | 0.000 | 6.669 eV |
| ▸ | S60 | A" | 0.000 | 6.684 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -417218.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 20:20:55
Added 2026-09-15 07:31:15
Legacy ID None
System
Full Name 2-Selenophen-2-yl-5-[5-[5-(5-selenophen-2-ylselenophen-2-yl)selenophen-2-yl]selenophen-2-yl]selenophene
Short Name 6se
PubChem CID 101873531
Formula C24H14Se6
Mass 776.2 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 |
|---|---|---|---|---|---|---|---|
| 2107 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix