REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -1.164 eV | ||
| LUMO+2 | A | 0 | -1.533 eV | ||
| LUMO+1 | B | 0 | -2.714 eV | ||
| LUMO ● | B | 0 | -2.714 eV | ||
| HOMO ● | A | 1 | -5.764 eV | ||
| HOMO-1 | A | 1 | -5.765 eV | ||
| HOMO-2 | B | 1 | -6.607 eV | ||
| HOMO-3 | B | 1 | -6.607 eV | ||
| HOMO-4 | A | 1 | -7.124 eV | ||
| HOMO-5 | A | 1 | -7.224 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -91403.63
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:34:29
Legacy ID None
System
Full Name Co-tetrapyridyl-porphyrin
Short Name CoTPyP
Formula C40H24CoN8
Mass 675.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 939 | B3LYP | cc-pVTZ | Orca | 0.0 | 0.5 |
Input File
Output File
Coefficients
Serving Binaries