REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | -0.761 eV | ||
| LUMO+2 | Au | 0 | -1.438 eV | ||
| LUMO+1 | Bg | 0 | -2.263 eV | ||
| LUMO ● | Au | 0 | -2.413 eV | ||
| HOMO ● | Bg | 2 | -6.857 eV | ||
| HOMO-1 | Au | 2 | -7.539 eV | ||
| HOMO-2 | Bg | 2 | -8.259 eV | ||
| HOMO-3 | Au | 2 | -8.967 eV | ||
| HOMO-4 | Au | 2 | -9.075 eV | ||
| HOMO-5 | Bg | 2 | -9.209 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -104369.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-08-28 09:27:37
Legacy ID None
System
Full Name Dicyanovinyl-Hexathiophene
Short Name DCV6T
Formula C32H14N4S6
Mass 646.9 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1076 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix