REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -1.105 eV | ||
| LUMO+2 | B1u | 0 | -1.344 eV | ||
| LUMO+1 | Eg | 0 | -3.005 eV | ||
| LUMO ● | Eg | 0 | -3.005 eV | ||
| HOMO ● | A1u | 2 | -5.182 eV | ||
| HOMO-1 | B2u | 2 | -6.981 eV | ||
| HOMO-2 | B1g | 2 | -7.003 eV | ||
| HOMO-3 | Eg | 2 | -7.018 eV | ||
| HOMO-4 | Eg | 2 | -7.018 eV | ||
| HOMO-5 | A2u | 2 | -7.072 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -93804.34
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 07:41:42
Added 2026-07-29 09:57:00
Legacy ID None
System
Full Name Zn-phthalocyanine
Short Name ZnPc
Formula C32H16N8Zn
Mass 577.9 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 |
|---|---|---|---|---|---|---|---|
| 795 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 925 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries