TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.435 | 4.194 eV |
| ▸ | S2 | A2 | 0.000 | 4.562 eV |
| ▸ | S3 | B1 | 0.073 | 4.975 eV |
| ▸ | S4 | A2 | 0.000 | 5.153 eV |
| ▸ | S5 | A1 | 0.146 | 5.266 eV |
| ▸ | S6 | B2 | 0.000 | 5.391 eV |
| ▸ | S7 | A1 | 0.070 | 6.083 eV |
| ▸ | S8 | B2 | 0.000 | 6.091 eV |
| ▸ | S9 | A1 | 0.000 | 6.236 eV |
| ▸ | S10 | A2 | 0.000 | 6.406 eV |
| ▸ | S11 | A2 | 0.000 | 6.629 eV |
| ▸ | S12 | B1 | 0.003 | 6.631 eV |
| ▸ | S13 | A1 | 0.037 | 6.924 eV |
| ▸ | S14 | B2 | 0.008 | 7.060 eV |
| ▸ | S15 | A2 | 0.000 | 7.088 eV |
| ▸ | S16 | B2 | 0.000 | 7.174 eV |
| ▸ | S17 | B1 | 0.152 | 7.179 eV |
| ▸ | S18 | A2 | 0.000 | 7.234 eV |
| ▸ | S19 | B2 | 0.005 | 7.290 eV |
| ▸ | S20 | A2 | 0.000 | 7.337 eV |
| ▸ | S21 | B2 | 0.007 | 7.434 eV |
| ▸ | S22 | B1 | 0.027 | 7.600 eV |
| ▸ | S23 | B2 | 0.000 | 7.693 eV |
| ▸ | S24 | A2 | 0.000 | 7.698 eV |
| ▸ | S25 | B2 | 0.002 | 7.754 eV |
| ▸ | S26 | A2 | 0.000 | 7.799 eV |
| ▸ | S27 | A1 | 0.004 | 7.825 eV |
| ▸ | S28 | A2 | 0.000 | 7.934 eV |
| ▸ | S29 | B2 | 0.000 | 7.970 eV |
| ▸ | S30 | B1 | 0.534 | 7.993 eV |
| ▸ | S31 | B2 | 0.001 | 8.106 eV |
| ▸ | S32 | A2 | 0.000 | 8.149 eV |
| ▸ | S33 | A1 | 0.178 | 8.208 eV |
| ▸ | S34 | B1 | 0.168 | 8.444 eV |
| ▸ | S35 | A2 | 0.000 | 8.482 eV |
| ▸ | S36 | B2 | 0.002 | 8.516 eV |
| ▸ | S37 | B1 | 0.187 | 8.557 eV |
| ▸ | S38 | A2 | 0.000 | 8.607 eV |
| ▸ | S39 | A2 | 0.000 | 8.658 eV |
| ▸ | S40 | A2 | 0.000 | 8.676 eV |
| ▸ | S41 | A1 | 0.030 | 8.712 eV |
| ▸ | S42 | B2 | 0.004 | 8.714 eV |
| ▸ | S43 | B2 | 0.001 | 8.782 eV |
| ▸ | S44 | B2 | 0.045 | 8.848 eV |
| ▸ | S45 | A2 | 0.000 | 8.898 eV |
| ▸ | S46 | B1 | 0.022 | 8.909 eV |
| ▸ | S47 | B2 | 0.014 | 9.004 eV |
| ▸ | S48 | A1 | 0.038 | 9.024 eV |
| ▸ | S49 | B2 | 0.001 | 9.047 eV |
| ▸ | S50 | B2 | 0.007 | 9.121 eV |
| ▸ | S51 | A2 | 0.000 | 9.126 eV |
| ▸ | S52 | B2 | 0.009 | 9.140 eV |
| ▸ | S53 | A1 | 0.002 | 9.232 eV |
| ▸ | S54 | A2 | 0.000 | 9.245 eV |
| ▸ | S55 | B2 | 0.015 | 9.265 eV |
| ▸ | S56 | A2 | 0.000 | 9.397 eV |
| ▸ | S57 | B2 | 0.002 | 9.444 eV |
| ▸ | S58 | B1 | 0.051 | 9.502 eV |
| ▸ | S59 | B2 | 0.002 | 9.520 eV |
| ▸ | S60 | A2 | 0.000 | 9.568 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -139087.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:05:31
Added 2026-09-10 19:52:01
Legacy ID None
System
Full Name 2-Selenophen-2-ylselenophene
Short Name 2se
PubChem CID 5141513
Formula C8H6Se2
Mass 260.1 u
Point Group C2v
Orientation xz
Aliases
2,2'-Biselenophene
biselenophene
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 |
|---|---|---|---|---|---|---|---|
| 1277 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix