REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1g | 0 | 0.938 eV | ||
| LUMO+2 | B1u | 0 | -0.611 eV | ||
| LUMO+1 | Eg | 0 | -2.332 eV | ||
| LUMO ● | Eg | 0 | -2.332 eV | ||
| HOMO ● | A1u | 1 | -5.651 eV | ||
| HOMO-1 | A2u | 1 | -5.724 eV | ||
| HOMO-2 | B1g | 1 | -6.682 eV | ||
| HOMO-3 | Eg | 1 | -7.163 eV | ||
| HOMO-4 | Eg | 1 | -7.163 eV | ||
| HOMO-5 | B2u | 1 | -7.215 eV |
Calculation
XC Functional PBE0
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -71509.95
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 17:22:57
Added 2026-07-23 15:47:34
Legacy ID 678
System
Full Name Cu-porphine
Short Name CuPorphine
Formula C20H12CuN4
Mass 371.9 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 |
|---|---|---|---|---|---|---|---|
| 580 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 592 | |
| 786 | cc-pVTZ | NWChem | 0.0 | 0.5 | |||
| 916 | cc-pVTZ | Orca | 0.0 | 0.5 | |||
| 663 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.5 | 678 |
Input File
Output File
Coefficients
Serving Binaries