REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.114 eV | ||
| LUMO+2 | A | 0 | -0.648 eV | ||
| LUMO+1 | B | 0 | -2.181 eV | ||
| LUMO ● | B | 0 | -2.246 eV | ||
| HOMO ● | A | 2 | -5.008 eV | ||
| HOMO-1 | A | 2 | -5.257 eV | ||
| HOMO-2 | B | 2 | -6.276 eV | ||
| HOMO-3 | A | 2 | -6.384 eV | ||
| HOMO-4 | B | 2 | -6.652 eV | ||
| HOMO-5 | B | 2 | -6.856 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -39500.67
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:31:35
Added 2026-07-23 15:46:37
Legacy ID 497
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
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
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