REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -1.389 eV | ||
| LUMO+2 | B1u | 0 | -1.451 eV | ||
| LUMO+1 | Eg | 0 | -2.508 eV | ||
| LUMO ● | Eg | 0 | -2.508 eV | ||
| HOMO ● | Eg | 1 | -4.198 eV | ||
| HOMO-1 | Eg | 1 | -4.198 eV | ||
| HOMO-2 | A1u | 1 | -5.344 eV | ||
| HOMO-3 | A1g | 1 | -6.147 eV | ||
| HOMO-4 | B2g | 1 | -6.633 eV | ||
| HOMO-5 | B2u | 1 | -6.709 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -82945.58
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:27:20
Added 2026-07-23 15:44:35
Legacy ID 122
System
Full Name Co-phthalocyanine
Short Name CoPc
Formula C32H16CoN8
Mass 571.5 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 |
|---|---|---|---|---|---|---|---|
| 42 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 38 | |
| 190 | 6-31G* | NWChem | -1.0 | 1.0 | 189 | ||
| 792 | cc-pVTZ | NWChem | 0.0 | 0.5 | |||
| 922 | cc-pVTZ | Orca | 0.0 | 0.5 | |||
| 124 | HSE06 | 6-31G* | NWChem | 0.0 | 0.5 | 122 | |
| 83 | PBE | 6-31G* | NWChem | 0.0 | 0.5 | 80 |
Input File
Output File
Coefficients
Serving Binaries