REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -1.981 eV | ||
| LUMO+2 | Au | 0 | -2.340 eV | ||
| LUMO+1 | B1u | 0 | -2.838 eV | ||
| LUMO ● | B3g | 0 | -5.514 eV | ||
| HOMO ● | B1u | 2 | -6.901 eV | ||
| HOMO-1 | B2g | 2 | -7.427 eV | ||
| HOMO-2 | B3g | 2 | -8.762 eV | ||
| HOMO-3 | B1g | 2 | -8.836 eV | ||
| HOMO-4 | B3u | 2 | -8.842 eV | ||
| HOMO-5 | Ag | 2 | -9.054 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -29233.55
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:25:01
Added 2026-07-23 15:45:14
Legacy ID 268
System
Full Name Tetrafluoro-tetracyanoquinodimethane
Short Name F4TCNQ
PubChem CID 2733307
Formula C12F4N4
Mass 276.2 u
Point Group D2h
Orientation yx
Aliases
2,2'-(2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-diylidene)dipropanedinitrile
2,2'-(Perfluorocyclohexa-2,5-diene-1,4-diylidene)dimalononitrile
2-[4-(Dicyanomethylene)-2,3,5,6-tetrafluoro-cyclohexa-2,5-dien-1-ylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-1-cyclohexa-2,5-dienylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrakis(fluoranyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
[4-(dicyanomethylene)-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene]methane-1,1 -dicarbonitrile
TCNQF4
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 |
|---|---|---|---|---|---|---|---|
| 266 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 267 | |
| 850 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 968 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1606 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 268 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 269 | |
| 267 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 268 |
Input File
Output File
Coefficients
Serving Binaries