REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -1.710 eV | ||
| LUMO+2 | Ag | 0 | -2.816 eV | ||
| LUMO+1 | Ag | 0 | -3.332 eV | ||
| LUMO ● | Au | 0 | -5.516 eV | ||
| HOMO ● | Ag | 2 | -6.410 eV | ||
| HOMO-1 | Au | 2 | -6.761 eV | ||
| HOMO-2 | Ag | 2 | -8.152 eV | ||
| HOMO-3 | Au | 2 | -8.419 eV | ||
| HOMO-4 | Ag | 2 | -8.597 eV | ||
| HOMO-5 | Au | 2 | -8.622 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -38804.35
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:57:18
Added 2026-07-23 15:47:09
Legacy ID 577
System
Full Name Perfluoro-tetracyanoquinodimethane_from_film
Short Name F6TCNNQ_from_film
Formula C16F6N4
Mass 362.2 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 565 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 577 |
Input File
Output File
Coefficients
Serving Binaries