REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -1.077 eV | ||
| LUMO+2 | Bg | 0 | -1.879 eV | ||
| LUMO+1 | Bg | 0 | -2.622 eV | ||
| LUMO ● | Au | 0 | -4.934 eV | ||
| HOMO ● | Bg | 2 | -6.939 eV | ||
| HOMO-1 | Au | 2 | -8.008 eV | ||
| HOMO-2 | Au | 2 | -9.000 eV | ||
| HOMO-3 | Bg | 2 | -9.676 eV | ||
| HOMO-4 | Ag | 2 | -9.946 eV | ||
| HOMO-5 | Bu | 2 | -9.987 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -22640.32
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:16:18
Legacy ID None
System
Full Name Tetracyanoquinodimethane
Short Name H6TCNNQ
Formula C16H6N4
Mass 254.3 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 561 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 572 | |
| 904 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 563 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 575 |
Input File
Output File
Coefficients
Serving Binaries