REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -1.766 eV | ||
| LUMO+2 | Bg | 0 | -2.825 eV | ||
| LUMO+1 | Bg | 0 | -3.409 eV | ||
| LUMO ● | Au | 0 | -5.470 eV | ||
| HOMO ● | Bg | 2 | -6.488 eV | ||
| HOMO-1 | Au | 2 | -6.818 eV | ||
| HOMO-2 | Bg | 2 | -8.144 eV | ||
| HOMO-3 | Au | 2 | -8.451 eV | ||
| HOMO-4 | Ag | 2 | -8.628 eV | ||
| HOMO-5 | Bu | 2 | -8.632 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -38804.68
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:57:05
Added 2026-07-23 15:47:08
Legacy ID 576
System
Full Name Perfluoro-tetracyanoquinodimethane
Short Name F6TCNNQ
Formula C16F6N4
Mass 362.2 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 562 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 574 | |
| 851 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 969 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 564 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 576 |
Input File
Output File
Coefficients
Serving Binaries