REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.722 eV | ||
| LUMO+2 | B | 0 | -1.138 eV | ||
| LUMO+1 | E+ | 0 | -2.327 eV | ||
| LUMO ● | E+ | 0 | -2.327 eV | ||
| HOMO ● | A | 1 | -5.364 eV | ||
| HOMO-1 | A | 1 | -5.384 eV | ||
| HOMO-2 | E+ | 1 | -6.231 eV | ||
| HOMO-3 | E+ | 1 | -6.231 eV | ||
| HOMO-4 | B | 1 | -6.754 eV | ||
| HOMO-5 | A | 1 | -6.963 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -89692.90
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 12:16:58
Added 2026-08-04 08:18:42
Legacy ID None
System
Full Name Co-tetraphenylporphyrin
Short Name CoTPP
Formula C44H28CoN4
Mass 671.7 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 |
|---|---|---|---|---|---|---|---|
| 212 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 212 | |
| 804 | cc-pVTZ | NWChem | 0.0 | 0.5 | |||
| 931 | cc-pVTZ | Orca | 0.0 | 0.5 |
Input File
Output File
Coefficients
Serving Binaries