REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.170 eV | ||
| LUMO+2 | Au | 0 | -0.555 eV | ||
| LUMO+1 | B1u | 0 | -1.258 eV | ||
| LUMO ● | B2g | 0 | -4.518 eV | ||
| HOMO ● | B1u | 2 | -9.252 eV | ||
| HOMO-1 | B3g | 2 | -10.531 eV | ||
| HOMO-2 | B2g | 2 | -11.708 eV | ||
| HOMO-3 | B1g | 2 | -12.136 eV | ||
| HOMO-4 | B2u | 2 | -12.148 eV | ||
| HOMO-5 | Ag | 2 | -12.504 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29255.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:04:52
Legacy ID None
System
Full Name Tetrafluoro-tetracyanoquinodimethane
Short Name F4TCNQ
Formula C12F4N4
Mass 276.2 u
Point Group D2h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
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
Transition Matrix