REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.790 eV | ||
| LUMO+2 | A | 0 | 0.447 eV | ||
| LUMO+1 | A | 0 | -1.599 eV | ||
| LUMO ● | A | 0 | -1.602 eV | ||
| HOMO ● | A | 2 | -6.230 eV | ||
| HOMO-1 | A | 2 | -6.323 eV | ||
| HOMO-2 | A | 2 | -8.223 eV | ||
| HOMO-3 | A | 2 | -8.309 eV | ||
| HOMO-4 | A | 2 | -8.333 eV | ||
| HOMO-5 | A | 2 | -8.416 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57475.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:06:47
Added 2026-09-15 11:10:33
Legacy ID None
System
Full Name Mg-tetraphenylporphyrin
Short Name MgTPP
Formula C44H28MgN4
Mass 637.0 u
Point Group D4
Orientation yx
Further Reading
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 47 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 43 | |
| 194 | 6-31G* | NWChem | -1.0 | 0.5 | 194 | ||
| 391 | 6-31G* | NWChem | 0.0 | 0.0 | 397 | ||
| 797 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 928 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2340 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 129 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 127 | |
| 198 | 6-31G* | NWChem | -2.0 | 0.0 | 198 | ||
| 88 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 85 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix