REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | 3.973 eV | ||
| LUMO+2 | None | 0 | 3.959 eV | ||
| LUMO+1 | None | 0 | 3.141 eV | ||
| LUMO ● | None | 0 | 2.800 eV | ||
| HOMO ● | None | 1 | -0.571 eV | ||
| HOMO-1 | None | 1 | -0.655 eV | ||
| HOMO-2 | None | 1 | -0.667 eV | ||
| HOMO-3 | None | 1 | -0.787 eV | ||
| HOMO-4 | None | 1 | -0.964 eV | ||
| HOMO-5 | None | 1 | -1.109 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -2.0
Spin 0.5
Total Energy [eV] -283002.51
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:08:29
Added 2026-07-23 15:47:40
Legacy ID 701
System
Full Name CuCu4-metallacrown
Short Name CuCu4
Formula C28H16Cu5N4O12
Mass 918.2 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 |
|---|---|---|---|---|---|---|---|
| 686 | B3LYP | 6-31G* | NWChem | -2.0 | 0.5 | 701 |
Input File
Output File
Coefficients
Serving Binaries