REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.480 eV | ||
| LUMO+2 | B | 0 | -0.785 eV | ||
| LUMO+1 | E+ | 0 | -2.401 eV | ||
| LUMO ● | E+ | 0 | -2.401 eV | ||
| HOMO ● | A | 1 | -5.350 eV | ||
| HOMO-1 | A | 1 | -5.413 eV | ||
| HOMO-2 | B | 1 | -6.233 eV | ||
| HOMO-3 | E+ | 1 | -6.725 eV | ||
| HOMO-4 | E+ | 1 | -6.725 eV | ||
| HOMO-5 | B | 1 | -6.764 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -96706.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 09:56:40
Added 2026-08-04 08:23:06
Legacy ID None
System
Full Name Cu-tetraphenylporphyrin
Short Name CuTPP
Formula C44H28CuN4
Mass 676.3 u
Point Group C4
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 |
|---|---|---|---|---|---|---|---|
| 806 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.5 | ||
| 933 | cc-pVTZ | Orca | 0.0 | 0.5 |
Input File
Output File
Coefficients
Serving Binaries