REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.452 eV | ||
| LUMO+2 | B1g | 0 | -1.229 eV | ||
| LUMO+1 | Eg | 0 | -2.068 eV | ||
| LUMO ● | Eg | 0 | -2.068 eV | ||
| HOMO ● | A1u | 2 | -5.204 eV | ||
| HOMO-1 | A2u | 2 | -5.308 eV | ||
| HOMO-2 | Eg | 2 | -5.865 eV | ||
| HOMO-3 | Eg | 2 | -5.865 eV | ||
| HOMO-4 | A1g | 2 | -5.965 eV | ||
| HOMO-5 | B2u | 2 | -6.692 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -67935.89
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:00:54
Added 2026-07-23 15:47:11
Legacy ID 591
System
Full Name Ni-porphine
Short Name NiPorphine
Formula C20H12N4Ni
Mass 367.0 u
Point Group D4h
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 |
|---|---|---|---|---|---|---|---|
| 579 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 591 | |
| 785 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 915 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 662 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 677 |
Input File
Output File
Coefficients
Serving Binaries