REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.545 eV | ||
| LUMO+2 | Au | 0 | -0.748 eV | ||
| LUMO+1 | B2g | 0 | -2.356 eV | ||
| LUMO ● | B3g | 0 | -2.356 eV | ||
| HOMO ● | Au | 2 | -5.413 eV | ||
| HOMO-1 | B1u | 2 | -5.423 eV | ||
| HOMO-2 | Ag | 2 | -6.636 eV | ||
| HOMO-3 | B1u | 2 | -6.783 eV | ||
| HOMO-4 | B2g | 2 | -6.809 eV | ||
| HOMO-5 | B3g | 2 | -6.809 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -75308.79
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:17:05
Legacy ID None
System
Full Name Zn-porphine
Short Name ZnPorphine
Formula C20H12N4Zn
Mass 373.7 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 |
|---|---|---|---|---|---|---|---|
| 581 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 593 | |
| 787 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 917 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 664 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 679 |
Input File
Output File
Coefficients
Serving Binaries