REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2" | 0 | -0.614 eV | ||
| LUMO+2 | E" | 0 | -1.317 eV | ||
| LUMO+1 | E" | 0 | -1.317 eV | ||
| LUMO ● | A1" | 0 | -1.431 eV | ||
| HOMO ● | E" | 2 | -5.479 eV | ||
| HOMO-1 | E" | 2 | -5.479 eV | ||
| HOMO-2 | A1" | 2 | -5.634 eV | ||
| HOMO-3 | E" | 2 | -6.345 eV | ||
| HOMO-4 | E" | 2 | -6.345 eV | ||
| HOMO-5 | A2" | 2 | -6.466 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -44133.37
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:48:15
Added 2026-07-23 15:45:59
Legacy ID 380
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