REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.060 eV | ||
| LUMO+2 | Au | 0 | -1.242 eV | ||
| LUMO+1 | B2g | 0 | -2.819 eV | ||
| LUMO ● | B3g | 0 | -2.819 eV | ||
| HOMO ● | Au | 1 | -5.119 eV | ||
| HOMO-1 | B1g | 1 | -6.229 eV | ||
| HOMO-2 | B2g | 1 | -6.398 eV | ||
| HOMO-3 | B3g | 1 | -6.398 eV | ||
| HOMO-4 | B1u | 1 | -6.904 eV | ||
| HOMO-5 | B1u | 1 | -6.967 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -76675.46
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:17:25
Legacy ID None
System
Full Name Mn-phthalocyanine
Short Name MnPc
Formula C32H16MnN8
Mass 567.5 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 |
|---|---|---|---|---|---|---|---|
| 790 | B3LYP | cc-pVTZ | NWChem | 0.0 | 1.5 | ||
| 920 | cc-pVTZ | Orca | 0.0 | 1.5 |
Input File
Output File
Coefficients
Serving Binaries