REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A1 | 0 | 0.577 eV | ||
| LUMO+2 | B2 | 0 | 0.560 eV | ||
| LUMO+1 | A2 | 0 | 0.064 eV | ||
| LUMO ● | B2 | 0 | -0.105 eV | ||
| HOMO ● | B1 | 2 | -6.660 eV | ||
| HOMO-1 | A1 | 2 | -6.695 eV | ||
| HOMO-2 | A2 | 2 | -7.001 eV | ||
| HOMO-3 | B2 | 2 | -7.731 eV | ||
| HOMO-4 | B2 | 2 | -7.948 eV | ||
| HOMO-5 | A2 | 2 | -8.087 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49048.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:36:06
Added 2026-09-15 09:53:58
Legacy ID None
System
Full Name CID 162419285
Short Name CID162419285
Formula C44H28N2
Mass 584.7 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 2262 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix