REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1g | 0 | 0.471 eV | ||
| LUMO+2 | B1u | 0 | -0.837 eV | ||
| LUMO+1 | Eg | 0 | -2.446 eV | ||
| LUMO ● | Eg | 0 | -2.446 eV | ||
| HOMO ● | A1u | 2 | -5.505 eV | ||
| HOMO-1 | A2u | 2 | -5.514 eV | ||
| HOMO-2 | B1g | 2 | -6.725 eV | ||
| HOMO-3 | B2u | 2 | -6.875 eV | ||
| HOMO-4 | Eg | 2 | -6.901 eV | ||
| HOMO-5 | Eg | 2 | -6.901 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -75328.16
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 08:53:35
Added 2026-07-29 09:48:00
Legacy ID None
System
Full Name Zn-porphine
Short Name ZnPorphine
Formula C20H12N4Zn
Mass 373.7 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 |
|---|---|---|---|---|---|---|---|
| 581 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 593 | |
| 787 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 917 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 664 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 679 |
Input File
Output File
Coefficients
Serving Binaries