REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.767 eV | ||
| LUMO+2 | None | 0 | -2.024 eV | ||
| LUMO+1 | None | 0 | -2.679 eV | ||
| LUMO ● | None | 0 | -2.866 eV | ||
| HOMO ● | None | 1 | -4.826 eV | ||
| HOMO-1 | None | 1 | -5.176 eV | ||
| HOMO-2 | None | 1 | -5.561 eV | ||
| HOMO-3 | None | 1 | -5.707 eV | ||
| HOMO-4 | None | 1 | -6.119 eV | ||
| HOMO-5 | None | 1 | -6.232 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 09:40:03
Added 2026-07-23 15:45:29
Legacy ID 311
System
Full Name Co-tetraphenylporphyrin, hybrid isomer 1
Short Name CoTPPh1
Formula C44H20CoN4
Mass 663.6 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 307 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 311 |
Input File
Output File
Coefficients
Serving Binaries