REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.757 eV | ||
| LUMO+2 | A | 0 | -1.974 eV | ||
| LUMO+1 | B | 0 | -2.763 eV | ||
| LUMO ● | B | 0 | -2.763 eV | ||
| HOMO ● | A | 1 | -4.659 eV | ||
| HOMO-1 | A | 1 | -5.505 eV | ||
| HOMO-2 | B | 1 | -5.623 eV | ||
| HOMO-3 | B | 1 | -5.624 eV | ||
| HOMO-4 | A | 1 | -5.898 eV | ||
| HOMO-5 | B | 1 | -6.420 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -89537.54
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:09:55
Added 2026-07-23 15:45:34
Legacy ID 315
System
Full Name Co-tetraphenylporphyrin, spiral isomer
Short Name CoSpir
Formula C44H20CoN4
Mass 663.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 311 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 315 |
Input File
Output File
Coefficients
Serving Binaries