REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.603 eV | ||
| LUMO+2 | Au | 0 | 0.513 eV | ||
| LUMO+1 | Au | 0 | -0.469 eV | ||
| LUMO ● | Bg | 0 | -1.894 eV | ||
| HOMO ● | Au | 2 | -5.693 eV | ||
| HOMO-1 | Bg | 2 | -7.299 eV | ||
| HOMO-2 | Bg | 2 | -8.313 eV | ||
| HOMO-3 | Au | 2 | -8.350 eV | ||
| HOMO-4 | Bg | 2 | -8.387 eV | ||
| HOMO-5 | Au | 2 | -8.650 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-01 09:32:51
Legacy ID None
System
Full Name Heptazethrene
Short Name heptazethrene
Formula C28H16
Mass 352.4 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 |
|---|---|---|---|---|---|---|---|
| 1088 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix