REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.494 eV | ||
| LUMO+2 | A | 0 | -0.912 eV | ||
| LUMO+1 | B | 0 | -2.491 eV | ||
| LUMO ● | B | 0 | -2.527 eV | ||
| HOMO ● | A | 2 | -5.331 eV | ||
| HOMO-1 | A | 2 | -5.541 eV | ||
| HOMO-2 | B | 2 | -6.583 eV | ||
| HOMO-3 | A | 2 | -6.694 eV | ||
| HOMO-4 | B | 2 | -6.979 eV | ||
| HOMO-5 | A | 2 | -7.126 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39514.70
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 18:47:31
Added 2026-08-04 08:29:55
Legacy ID None
System
Full Name H2-diphenylporphyrin
Short Name H2DPP
Formula C32H22N4
Mass 462.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 486 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 497 | |
| 811 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 944 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries