REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.824 eV | ||
| LUMO+2 | A | 0 | -0.858 eV | ||
| LUMO+1 | A | 0 | -2.306 eV | ||
| LUMO ● | A | 0 | -2.306 eV | ||
| HOMO ● | A | 2 | -4.808 eV | ||
| HOMO-1 | A | 2 | -5.542 eV | ||
| HOMO-2 | A | 2 | -6.595 eV | ||
| HOMO-3 | A | 2 | -6.595 eV | ||
| HOMO-4 | A | 2 | -6.682 eV | ||
| HOMO-5 | A | 2 | -6.805 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -92027.78
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:45:53
Legacy ID None
System
Full Name Zn-tetrabenzoporphyrin
Short Name ZnTBP
Formula C36H20N4Zn
Mass 574.0 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1001 | B3LYP | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries