REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A' | 0 | 1.575 eV | ||
| LUMO+2 | A" | 0 | 0.955 eV | ||
| LUMO+1 | A" | 0 | 0.800 eV | ||
| LUMO ● | A" | 0 | -0.699 eV | ||
| HOMO ● | A" | 2 | -7.348 eV | ||
| HOMO-1 | A" | 2 | -7.606 eV | ||
| HOMO-2 | A' | 2 | -8.681 eV | ||
| HOMO-3 | A" | 2 | -8.853 eV | ||
| HOMO-4 | A" | 2 | -9.641 eV | ||
| HOMO-5 | A" | 2 | -11.089 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18222.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:32:41
Added 2026-09-10 19:37:59
Legacy ID None
System
Full Name 1-(9H-carbazol-2-yl)ethanone
Short Name 2-acetylcarbazole
PubChem CID 267332
Formula C14H11NO
Mass 209.2 u
Point Group Cs
Orientation xy
Aliases
2-acetyl carbazole
Ethanone, 1-(9H-carbazol-2-yl)-
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 |
|---|---|---|---|---|---|---|---|
| 1199 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix