REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.483 eV | ||
| LUMO+2 | A | 0 | -0.660 eV | ||
| LUMO+1 | B2 | 0 | -2.226 eV | ||
| LUMO ● | B3 | 0 | -2.262 eV | ||
| HOMO ● | B1 | 1 | -5.249 eV | ||
| HOMO-1 | A | 1 | -5.312 eV | ||
| HOMO-2 | B3 | 1 | -5.891 eV | ||
| HOMO-3 | B2 | 1 | -6.363 eV | ||
| HOMO-4 | B1 | 1 | -6.653 eV | ||
| HOMO-5 | B1 | 1 | -6.829 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.0
Total Energy [eV] -86417.61
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:23:47
Legacy ID None
System
Full Name Fe-tetraphenylporphyrin
Short Name FeTPP
Formula C44H28FeN4
Mass 668.6 u
Point Group D2
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 445 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 455 | |
| 930 | cc-pVTZ | Orca | 0.0 | 1.0 |
Input File
Output File
Coefficients
Serving Binaries