REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.750 eV | ||
| LUMO+2 | A | 0 | 0.438 eV | ||
| LUMO+1 | A | 0 | -1.512 eV | ||
| LUMO ● | A | 0 | -1.513 eV | ||
| HOMO ● | A | 2 | -6.453 eV | ||
| HOMO-1 | A | 2 | -6.507 eV | ||
| HOMO-2 | A | 2 | -7.333 eV | ||
| HOMO-3 | A | 2 | -7.334 eV | ||
| HOMO-4 | A | 2 | -8.073 eV | ||
| HOMO-5 | A | 2 | -8.460 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55276.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 19:52:28
Added 2026-09-15 11:22:46
Legacy ID None
System
Full Name Platinum(II) 5,10,15,20-tetraphenylporphyrin
Short Name PtTPP
Formula C44H28N4Pt
Mass 807.8 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2353 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix