REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.632 eV | ||
| LUMO+2 | A | 0 | -1.057 eV | ||
| LUMO+1 | B2 | 0 | -2.237 eV | ||
| LUMO ● | B3 | 0 | -2.237 eV | ||
| HOMO ● | B1 | 1 | -5.273 eV | ||
| HOMO-1 | A | 1 | -5.292 eV | ||
| HOMO-2 | B3 | 1 | -6.141 eV | ||
| HOMO-3 | B2 | 1 | -6.141 eV | ||
| HOMO-4 | B1 | 1 | -6.662 eV | ||
| HOMO-5 | B1 | 1 | -6.868 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -89657.80
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:28:06
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