REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -1.318 eV | ||
| LUMO+2 | None | 0 | -1.530 eV | ||
| LUMO+1 | None | 0 | -2.231 eV | ||
| LUMO ● | None | 0 | -2.444 eV | ||
| HOMO ● | None | 2 | -4.909 eV | ||
| HOMO-1 | None | 2 | -4.977 eV | ||
| HOMO-2 | None | 2 | -5.950 eV | ||
| HOMO-3 | None | 2 | -6.006 eV | ||
| HOMO-4 | None | 2 | -6.200 eV | ||
| HOMO-5 | None | 2 | -6.442 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -25052.30
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:16:55
Added 2026-07-23 15:46:30
Legacy ID 481
System
Full Name Coronene_Ni111_bridge_0deg
Short Name coronene_Ni111_B0
Formula C24H12
Mass 300.4 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 |
|---|---|---|---|---|---|---|---|
| 469 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 480 | |
| 470 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 481 |
Input File
Output File
Coefficients
Serving Binaries