REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | 4.291 eV | ||
| LUMO+2 | A1 | 0 | 4.259 eV | ||
| LUMO+1 | B2 | 0 | 3.785 eV | ||
| LUMO ● | B3 | 0 | 3.720 eV | ||
| HOMO ● | B1 | 2 | 1.879 eV | ||
| HOMO-1 | A1 | 2 | 1.319 eV | ||
| HOMO-2 | A1 | 2 | 1.278 eV | ||
| HOMO-3 | B3 | 2 | 0.775 eV | ||
| HOMO-4 | B2 | 2 | 0.549 eV | ||
| HOMO-5 | B1 | 2 | 0.394 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge -2.0
Spin 0.0
Total Energy [eV] -51995.18
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:57:30
Added 2026-07-23 15:45:00
Legacy ID 197
System
Full Name H2-tetraphenylporphyrin
Short Name TPP
Formula C44H28N4
Mass 612.7 u
Point Group D2
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 197 | HSE06 | 6-31G* | NWChem | -2.0 | 0.0 | 197 |
Input File
Output File
Coefficients
Serving Binaries