REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.718 eV | ||
| LUMO+2 | None | 0 | -2.010 eV | ||
| LUMO+1 | None | 0 | -2.759 eV | ||
| LUMO ● | None | 0 | -2.798 eV | ||
| HOMO ● | None | 1 | -4.933 eV | ||
| HOMO-1 | None | 1 | -5.046 eV | ||
| HOMO-2 | None | 1 | -5.451 eV | ||
| HOMO-3 | None | 1 | -5.880 eV | ||
| HOMO-4 | None | 1 | -6.089 eV | ||
| HOMO-5 | None | 1 | -6.229 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -89537.34
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:55:52
Added 2026-07-23 15:45:31
Legacy ID 313
System
Full Name Co-tetraphenylporphyrin, hybrid isomer 2
Short Name CoTPPh2
Formula C44H20CoN4
Mass 663.6 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 |
|---|---|---|---|---|---|---|---|
| 309 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 313 |
Input File
Output File
Coefficients
Serving Binaries