REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.747 eV | ||
| LUMO+2 | Au | 0 | -0.717 eV | ||
| LUMO+1 | B3g | 0 | -2.346 eV | ||
| LUMO ● | B2g | 0 | -2.346 eV | ||
| HOMO ● | Au | 1 | -5.407 eV | ||
| HOMO-1 | B1u | 1 | -5.463 eV | ||
| HOMO-2 | Ag | 1 | -6.258 eV | ||
| HOMO-3 | B2g | 1 | -6.788 eV | ||
| HOMO-4 | B3g | 1 | -6.788 eV | ||
| HOMO-5 | B1u | 1 | -6.847 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -71529.81
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:17:00
Legacy ID None
System
Full Name Cu-porphine
Short Name CuPorphine
Formula C20H12CuN4
Mass 371.9 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 |
|---|---|---|---|---|---|---|---|
| 580 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 592 | |
| 786 | cc-pVTZ | NWChem | 0.0 | 0.5 | |||
| 916 | cc-pVTZ | Orca | 0.0 | 0.5 | |||
| 663 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.5 | 678 |
Input File
Output File
Coefficients
Serving Binaries