REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Au | 0 | 0.136 eV | ||
| LUMO+2 | B1u | 0 | -0.126 eV | ||
| LUMO+1 | B3g | 0 | -2.203 eV | ||
| LUMO ● | B2g | 0 | -2.203 eV | ||
| HOMO ● | Au | 2 | -5.921 eV | ||
| HOMO-1 | B1u | 2 | -8.382 eV | ||
| HOMO-2 | Au | 2 | -8.436 eV | ||
| HOMO-3 | B2g | 2 | -8.484 eV | ||
| HOMO-4 | B3g | 2 | -8.484 eV | ||
| HOMO-5 | B1g | 2 | -8.649 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -93775.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:59:30
Added 2026-09-15 11:24:12
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
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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
Transition Matrix