REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -3.259 eV | ||
| LUMO+2 | A" | 0 | -4.753 eV | ||
| LUMO+1 | E"+ | 0 | -4.820 eV | ||
| LUMO ● | E"+ | 0 | -4.820 eV | ||
| HOMO ● | E"+ | 2 | -9.064 eV | ||
| HOMO-1 | E"+ | 2 | -9.064 eV | ||
| HOMO-2 | E'+ | 2 | -9.338 eV | ||
| HOMO-3 | E'+ | 2 | -9.338 eV | ||
| HOMO-4 | A' | 2 | -9.410 eV | ||
| HOMO-5 | A" | 2 | -10.076 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -36550.62
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:24:46
Added 2026-08-04 08:36:01
Legacy ID None
System
Full Name Hexaazatriphenylene-hexacarbonitrile
Short Name HATCN
PubChem CID 11069026
Formula C18N12
Mass 384.3 u
Point Group C3h
Orientation xy
Aliases
3,6,9,12,15,18-hexazatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
Dipyrazino(2,3-f:2',3'-h)quinoxaline-2,3,6,7,10,11-hexacarbonitrile
Dipyrazino[2,3-f:2',3'-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile
Dipyrazino[2,3-f:2',3'-h]quinoxalinehexacarbonitrile
HAT-CN
hexacarbonitrile
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 |
|---|---|---|---|---|---|---|---|
| 717 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 733 | |
| 824 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 949 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 719 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 735 | |
| 718 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 734 |
Input File
Output File
Coefficients
Serving Binaries