REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -1.213 eV | ||
| LUMO+2 | A | 0 | -1.398 eV | ||
| LUMO+1 | B | 0 | -2.967 eV | ||
| LUMO ● | B | 0 | -2.969 eV | ||
| HOMO ● | A | 2 | -5.751 eV | ||
| HOMO-1 | A | 2 | -5.963 eV | ||
| HOMO-2 | B | 2 | -6.966 eV | ||
| HOMO-3 | A | 2 | -7.081 eV | ||
| HOMO-4 | A | 2 | -7.329 eV | ||
| HOMO-5 | B | 2 | -7.334 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -53839.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 09:54:32
Added 2026-07-29 10:01:33
Legacy ID None
System
Full Name H2-tetrapyridyl-porphyrin
Short Name H2TPyP
Formula C40H26N8
Mass 618.7 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 |
|---|---|---|---|---|---|---|---|
| 799 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 935 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries