REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.016 eV | ||
| LUMO+2 | Au | 0 | -1.256 eV | ||
| LUMO+1 | B3g | 0 | -2.914 eV | ||
| LUMO ● | B2g | 0 | -2.914 eV | ||
| HOMO ● | Au | 2 | -5.091 eV | ||
| HOMO-1 | B1u | 2 | -6.888 eV | ||
| HOMO-2 | Ag | 2 | -6.912 eV | ||
| HOMO-3 | B2g | 2 | -6.925 eV | ||
| HOMO-4 | B3g | 2 | -6.925 eV | ||
| HOMO-5 | B1u | 2 | -6.979 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -93774.45
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-14 11:46:05
Added 2026-08-17 08:22:41
Legacy ID None
System
Full Name Zn-phthalocyanine
Short Name ZnPc
Formula C32H16N8Zn
Mass 577.9 u
Point Group D4h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 795 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 925 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2355 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries