REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 1.897 eV | ||
| LUMO+2 | A" | 0 | 1.743 eV | ||
| LUMO+1 | A" | 0 | 1.158 eV | ||
| LUMO ● | A" | 0 | 0.235 eV | ||
| HOMO ● | A" | 2 | -7.041 eV | ||
| HOMO-1 | A" | 2 | -7.159 eV | ||
| HOMO-2 | A" | 2 | -8.542 eV | ||
| HOMO-3 | A" | 2 | -9.224 eV | ||
| HOMO-4 | A" | 2 | -10.801 eV | ||
| HOMO-5 | A' | 2 | -10.864 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15138.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:42:46
Legacy ID None
System
Full Name 2-Methyl-9H-carbazole
Short Name 2-methylcarbazole
Formula C13H11N
Mass 181.2 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1230 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix