REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -0.782 eV | ||
| LUMO+2 | B1u | 0 | -1.068 eV | ||
| LUMO+1 | Eg | 0 | -2.764 eV | ||
| LUMO ● | Eg | 0 | -2.764 eV | ||
| HOMO ● | A1u | 2 | -4.921 eV | ||
| HOMO-1 | B2u | 2 | -6.676 eV | ||
| HOMO-2 | A2u | 2 | -6.731 eV | ||
| HOMO-3 | Eg | 2 | -6.764 eV | ||
| HOMO-4 | Eg | 2 | -6.764 eV | ||
| HOMO-5 | Eg | 2 | -6.930 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50812.83
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:55:56
Added 2026-07-23 15:47:08
Legacy ID 569
System
Full Name Mg-phthalocyanine
Short Name MgPc
Formula C32H16MgN8
Mass 536.8 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 |
|---|---|---|---|---|---|---|---|
| 558 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 569 | |
| 789 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 919 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries