REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.327 eV | ||
| LUMO+2 | None | 0 | -0.643 eV | ||
| LUMO+1 | None | 0 | -1.988 eV | ||
| LUMO ● | None | 0 | -2.046 eV | ||
| HOMO ● | None | 1 | -4.980 eV | ||
| HOMO-1 | None | 1 | -5.066 eV | ||
| HOMO-2 | None | 1 | -5.605 eV | ||
| HOMO-3 | None | 1 | -5.631 eV | ||
| HOMO-4 | None | 1 | -6.321 eV | ||
| HOMO-5 | None | 1 | -6.615 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -89668.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:27:10
Added 2026-07-23 15:46:34
Legacy ID 491
System
Full Name Co-tetraphenylporphyrin_saddle_Ag
Short Name CoTPP_saddle_Ag
Formula C44H28CoN4
Mass 671.7 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 480 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 491 |
Input File
Output File
Coefficients
Serving Binaries