REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.263 eV | ||
| LUMO+2 | Au | 0 | -1.273 eV | ||
| LUMO+1 | B3g | 0 | -2.476 eV | ||
| LUMO ● | B2g | 0 | -2.476 eV | ||
| HOMO ● | B3g | 1 | -4.640 eV | ||
| HOMO-1 | B2g | 1 | -4.640 eV | ||
| HOMO-2 | Au | 1 | -5.464 eV | ||
| HOMO-3 | Ag | 1 | -5.652 eV | ||
| HOMO-4 | B1g | 1 | -6.526 eV | ||
| HOMO-5 | B1u | 1 | -6.964 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -82981.95
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:22:04
Legacy ID None
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