REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.708 eV | ||
| LUMO+2 | Bg | 0 | -1.668 eV | ||
| LUMO+1 | Bg | 0 | -2.434 eV | ||
| LUMO ● | Au | 0 | -4.796 eV | ||
| HOMO ● | Bg | 2 | -6.744 eV | ||
| HOMO-1 | Au | 2 | -7.828 eV | ||
| HOMO-2 | Au | 2 | -8.811 eV | ||
| HOMO-3 | Bg | 2 | -9.495 eV | ||
| HOMO-4 | Ag | 2 | -9.735 eV | ||
| HOMO-5 | Bu | 2 | -9.766 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -22645.23
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:56:32
Added 2026-07-23 15:47:08
Legacy ID 572
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
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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