REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.667 eV | ||
| LUMO+2 | Ag | 0 | -1.665 eV | ||
| LUMO+1 | B2g | 0 | -2.295 eV | ||
| LUMO ● | B3g | 0 | -2.295 eV | ||
| HOMO ● | Au | 2 | -5.404 eV | ||
| HOMO-1 | B1u | 2 | -5.494 eV | ||
| HOMO-2 | B3g | 2 | -6.286 eV | ||
| HOMO-3 | B2g | 2 | -6.286 eV | ||
| HOMO-4 | Ag | 2 | -6.492 eV | ||
| HOMO-5 | B1u | 2 | -6.873 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -67933.40
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:16:56
Legacy ID None
System
Full Name Ni-porphine
Short Name NiPorphine
Formula C20H12N4Ni
Mass 367.0 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 |
|---|---|---|---|---|---|---|---|
| 579 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 591 | |
| 785 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 915 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 662 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 677 |
Input File
Output File
Coefficients
Serving Binaries