REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.854 eV | ||
| LUMO+2 | B2 | 0 | 0.487 eV | ||
| LUMO+1 | A2 | 0 | -0.090 eV | ||
| LUMO ● | B2 | 0 | -1.026 eV | ||
| HOMO ● | B2 | 2 | -5.744 eV | ||
| HOMO-1 | A2 | 2 | -6.002 eV | ||
| HOMO-2 | A2 | 2 | -7.067 eV | ||
| HOMO-3 | B2 | 2 | -7.814 eV | ||
| HOMO-4 | B2 | 2 | -9.142 eV | ||
| HOMO-5 | A1 | 2 | -9.286 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -14085.94
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 09:08:49
Added 2026-07-28 09:27:31
Legacy ID None
System
Full Name Carbazole
Short Name Carbazole
Formula C12H9N
Mass 167.2 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 752 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 982 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries