REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | -0.856 eV | ||
| LUMO+2 | A2 | 0 | -2.100 eV | ||
| LUMO+1 | B2 | 0 | -2.584 eV | ||
| LUMO ● | B1 | 0 | -2.959 eV | ||
| HOMO ● | A1 | 1 | -5.012 eV | ||
| HOMO-1 | A2 | 1 | -5.033 eV | ||
| HOMO-2 | B2 | 1 | -5.455 eV | ||
| HOMO-3 | B1 | 1 | -5.826 eV | ||
| HOMO-4 | A1 | 1 | -5.949 eV | ||
| HOMO-5 | B1 | 1 | -6.334 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -89537.11
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:05:31
Added 2026-07-23 15:45:33
Legacy ID 314
System
Full Name Co-tetraphenylporphyrin, rectangular isomer
Short Name CoRect
Formula C44H20CoN4
Mass 663.6 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 310 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 314 |
Input File
Output File
Coefficients
Serving Binaries