REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -0.336 eV | ||
| LUMO+2 | A2 | 0 | -2.136 eV | ||
| LUMO+1 | B2 | 0 | -2.755 eV | ||
| LUMO ● | B1 | 0 | -2.956 eV | ||
| HOMO ● | A1 | 2 | -4.739 eV | ||
| HOMO-1 | A2 | 2 | -5.061 eV | ||
| HOMO-2 | B2 | 2 | -5.575 eV | ||
| HOMO-3 | B1 | 2 | -5.899 eV | ||
| HOMO-4 | A1 | 2 | -5.925 eV | ||
| HOMO-5 | A2 | 2 | -6.684 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -51943.67
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:48:35
Added 2026-07-23 15:46:00
Legacy ID 381
System
Full Name Rectangular H2-tetraphenylporphyrin
Short Name RectTPP
Formula C44H22N4
Mass 606.7 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 375 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 381 |
Input File
Output File
Coefficients
Serving Binaries