REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.757 eV | ||
| LUMO+2 | B1g | 0 | -1.754 eV | ||
| LUMO+1 | Eg | 0 | -2.385 eV | ||
| LUMO ● | Eg | 0 | -2.385 eV | ||
| HOMO ● | A1u | 2 | -5.496 eV | ||
| HOMO-1 | A2u | 2 | -5.585 eV | ||
| HOMO-2 | Eg | 2 | -6.378 eV | ||
| HOMO-3 | Eg | 2 | -6.378 eV | ||
| HOMO-4 | A1g | 2 | -6.585 eV | ||
| HOMO-5 | B2u | 2 | -6.965 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -67952.55
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 07:54:19
Added 2026-07-29 09:47:02
Legacy ID None
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
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
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