REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.911 eV | ||
| LUMO+2 | A2 | 0 | -1.511 eV | ||
| LUMO+1 | B2 | 0 | -1.511 eV | ||
| LUMO ● | A2 | 0 | -1.725 eV | ||
| HOMO ● | A2 | 2 | -5.661 eV | ||
| HOMO-1 | B2 | 2 | -5.661 eV | ||
| HOMO-2 | A2 | 2 | -5.800 eV | ||
| HOMO-3 | B2 | 2 | -6.528 eV | ||
| HOMO-4 | A2 | 2 | -6.528 eV | ||
| HOMO-5 | B2 | 2 | -6.639 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -44120.79
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:10:29
Legacy ID None
System
Full Name BN-hexabenzocoronene
Short Name BN-HBC
Formula C36H18B3N3
Mass 525.0 u
Point Group D3h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 374 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 380 | |
| 769 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 890 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries