REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | 0.935 eV | ||
| LUMO+2 | B1 | 0 | 0.575 eV | ||
| LUMO+1 | A2 | 0 | -0.001 eV | ||
| LUMO ● | B1 | 0 | -0.936 eV | ||
| HOMO ● | B1 | 2 | -5.651 eV | ||
| HOMO-1 | A2 | 2 | -5.910 eV | ||
| HOMO-2 | A2 | 2 | -6.974 eV | ||
| HOMO-3 | B1 | 2 | -7.720 eV | ||
| HOMO-4 | B1 | 2 | -9.048 eV | ||
| HOMO-5 | A1 | 2 | -9.192 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -14077.10
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:19
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