REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -1.283 eV | ||
| LUMO+2 | B | 0 | -2.036 eV | ||
| LUMO+1 | E+ | 0 | -2.792 eV | ||
| LUMO ● | E+ | 0 | -2.792 eV | ||
| HOMO ● | A | 2 | -4.632 eV | ||
| HOMO-1 | A | 2 | -5.531 eV | ||
| HOMO-2 | E+ | 2 | -5.597 eV | ||
| HOMO-3 | E+ | 2 | -5.597 eV | ||
| HOMO-4 | B | 2 | -5.870 eV | ||
| HOMO-5 | A | 2 | -6.212 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -92952.52
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:06:08
Added 2026-07-23 15:45:04
Legacy ID 208
System
Full Name Ni-tetraphenylporphyrin, quadruply dehydrogenated
Short Name NiTPPfuse4
Formula C44H20N4Ni
Mass 663.4 u
Point Group C4
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 |
|---|---|---|---|---|---|---|---|
| 208 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 208 | |
| 209 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 209 |
Input File
Output File
Coefficients
Serving Binaries