REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | -0.077 eV | ||
| LUMO+2 | Au | 0 | -1.485 eV | ||
| LUMO+1 | Bg | 0 | -2.330 eV | ||
| LUMO ● | Bg | 0 | -2.816 eV | ||
| HOMO ● | Au | 2 | -4.768 eV | ||
| HOMO-1 | Au | 2 | -5.401 eV | ||
| HOMO-2 | Bg | 2 | -5.653 eV | ||
| HOMO-3 | Au | 2 | -6.155 eV | ||
| HOMO-4 | Bg | 2 | -6.560 eV | ||
| HOMO-5 | Au | 2 | -6.983 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -39435.12
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:31:54
Added 2026-07-23 15:46:37
Legacy ID 498
System
Full Name H2-diphenylporphyrin_annealed1
Short Name H2DPP_annealed1
Formula C32H18N4
Mass 458.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 487 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 498 |
Input File
Output File
Coefficients
Serving Binaries