REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.823 eV | ||
| LUMO+2 | A | 0 | -0.979 eV | ||
| LUMO+1 | A | 0 | -2.321 eV | ||
| LUMO ● | A | 0 | -2.462 eV | ||
| HOMO ● | A | 2 | -4.873 eV | ||
| HOMO-1 | A | 2 | -5.502 eV | ||
| HOMO-2 | A | 2 | -6.450 eV | ||
| HOMO-3 | A | 2 | -6.563 eV | ||
| HOMO-4 | A | 2 | -6.657 eV | ||
| HOMO-5 | A | 2 | -6.861 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -43638.92
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:33
Legacy ID None
System
Full Name H2-tetrabenzoporphyrin
Short Name H2TBP
Formula C36H22N4
Mass 510.6 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 808 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 994 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries