REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | 2.548 eV | ||
| LUMO+2 | None | 0 | 2.348 eV | ||
| LUMO+1 | None | 0 | -0.547 eV | ||
| LUMO ● | None | 0 | -0.571 eV | ||
| HOMO ● | None | 2 | -6.468 eV | ||
| HOMO-1 | None | 2 | -6.568 eV | ||
| HOMO-2 | None | 2 | -8.893 eV | ||
| HOMO-3 | None | 2 | -9.307 eV | ||
| HOMO-4 | None | 2 | -9.600 eV | ||
| HOMO-5 | None | 2 | -11.185 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -6318.26
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:11:33
Added 2026-07-23 15:46:25
Legacy ID 459
System
Full Name Benzene_Pd110
Short Name 1P_Pd110
Formula C6H6
Mass 78.1 u
Point Group
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 448 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 459 |
Input File
Output File
Coefficients
Serving Binaries