REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.778 eV | ||
| LUMO+2 | None | 0 | -0.778 eV | ||
| LUMO+1 | None | 0 | -1.261 eV | ||
| LUMO ● | None | 0 | -1.263 eV | ||
| HOMO ● | None | 2 | -5.550 eV | ||
| HOMO-1 | None | 2 | -5.550 eV | ||
| HOMO-2 | None | 2 | -5.960 eV | ||
| HOMO-3 | None | 2 | -6.096 eV | ||
| HOMO-4 | None | 2 | -6.097 eV | ||
| HOMO-5 | None | 2 | -6.243 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -44228.75
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:49:26
Added 2026-07-23 15:46:01
Legacy ID 383
System
Full Name Precursor1-BN-hexabenzocoronene
Short Name pre1-BN-HBC
Formula C36H24B3N3
Mass 531.0 u
Point Group
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 377 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 383 |
Input File
Output File
Coefficients
Serving Binaries