REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.302 eV | ||
| LUMO+2 | A' | 0 | 0.068 eV | ||
| LUMO+1 | A" | 0 | -0.585 eV | ||
| LUMO ● | A" | 0 | -1.425 eV | ||
| HOMO ● | A" | 2 | -6.339 eV | ||
| HOMO-1 | A" | 2 | -7.251 eV | ||
| HOMO-2 | A" | 2 | -8.040 eV | ||
| HOMO-3 | A" | 2 | -8.170 eV | ||
| HOMO-4 | A" | 2 | -8.289 eV | ||
| HOMO-5 | A" | 2 | -8.324 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 5-Oligoselenophene
Short Name 5se
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
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Scene
| 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