REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | 1.359 eV | ||
| LUMO+2 | A2 | 0 | 0.409 eV | ||
| LUMO+1 | B2 | 0 | 0.159 eV | ||
| LUMO ● | B1 | 0 | -1.008 eV | ||
| HOMO ● | A2 | 2 | -6.676 eV | ||
| HOMO-1 | B1 | 2 | -8.004 eV | ||
| HOMO-2 | A2 | 2 | -8.247 eV | ||
| HOMO-3 | B1 | 2 | -8.311 eV | ||
| HOMO-4 | B1 | 2 | -8.497 eV | ||
| HOMO-5 | A2 | 2 | -9.817 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -208620.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 06:58:07
Legacy ID None
System
Full Name 3-Oligoselenophene
Short Name 3se
Formula C12H8Se3
Mass 389.1 u
Point Group C2v
Orientation yz
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1790 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix