REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -3.030 eV | ||
| LUMO+2 | Eg+ | 0 | -4.157 eV | ||
| LUMO+1 | Eg+ | 0 | -4.157 eV | ||
| LUMO ● | Bu | 0 | -4.159 eV | ||
| HOMO ● | Au | 1 | -4.735 eV | ||
| HOMO-1 | Bg | 1 | -6.744 eV | ||
| HOMO-2 | Ag | 1 | -7.214 eV | ||
| HOMO-3 | Eg+ | 1 | -7.251 eV | ||
| HOMO-4 | Eg+ | 1 | -7.251 eV | ||
| HOMO-5 | Bg | 1 | -7.787 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -106477.25
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:54:55
Added 2026-07-23 15:47:07
Legacy ID 567
System
Full Name Ni(tetracyanobenzene)4
Short Name NiTCNB4
Formula C40H8N16Ni
Mass 771.3 u
Point Group C4h
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 |
|---|---|---|---|---|---|---|---|
| 556 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 567 |
Input File
Output File
Coefficients
Serving Binaries