REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -3.075 eV | ||
| LUMO+2 | A" | 0 | -4.473 eV | ||
| LUMO+1 | E"+ | 0 | -4.610 eV | ||
| LUMO ● | E"+ | 0 | -4.610 eV | ||
| HOMO ● | E"+ | 2 | -8.831 eV | ||
| HOMO-1 | E"+ | 2 | -8.831 eV | ||
| HOMO-2 | E'+ | 2 | -9.120 eV | ||
| HOMO-3 | E'+ | 2 | -9.120 eV | ||
| HOMO-4 | A' | 2 | -9.186 eV | ||
| HOMO-5 | A" | 2 | -9.787 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -36537.85
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:27:31
Added 2026-07-23 15:47:47
Legacy ID 733
System
Full Name Hexaazatriphenylene-hexacarbonitrile
Short Name HATCN
Formula C18N12
Mass 384.3 u
Point Group C3h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 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