REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.852 eV | ||
| LUMO+2 | None | 0 | -0.919 eV | ||
| LUMO+1 | None | 0 | -2.397 eV | ||
| LUMO ● | None | 0 | -2.399 eV | ||
| HOMO ● | None | 2 | -4.876 eV | ||
| HOMO-1 | None | 2 | -5.555 eV | ||
| HOMO-2 | None | 2 | -6.676 eV | ||
| HOMO-3 | None | 2 | -6.678 eV | ||
| HOMO-4 | None | 2 | -6.737 eV | ||
| HOMO-5 | None | 2 | -6.887 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -49082.27
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 09:26:32
Added 2026-08-04 08:28:28
Legacy ID None
System
Full Name Mg-tetrabenzoporphyrin
Short Name MgTBP
Formula C36H20MgN4
Mass 532.9 u
Point Group
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 809 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 995 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries