REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -3.167 eV | ||
| LUMO+2 | B2 | 0 | -4.661 eV | ||
| LUMO+1 | A2 | 0 | -4.728 eV | ||
| LUMO ● | B2 | 0 | -4.728 eV | ||
| HOMO ● | A2 | 2 | -8.970 eV | ||
| HOMO-1 | B2 | 2 | -8.970 eV | ||
| HOMO-2 | B1 | 2 | -9.244 eV | ||
| HOMO-3 | A1 | 2 | -9.244 eV | ||
| HOMO-4 | A1 | 2 | -9.316 eV | ||
| HOMO-5 | B2 | 2 | -9.981 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -36531.16
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:39:47
Legacy ID None
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