TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.033 | 4.519 eV |
| ▸ | S2 | A' | 0.301 | 4.822 eV |
| ▸ | S3 | A' | 0.128 | 5.547 eV |
| ▸ | S4 | A' | 0.156 | 5.864 eV |
| ▸ | S5 | A' | 1.364 | 6.104 eV |
| ▸ | S6 | A" | 0.000 | 6.242 eV |
| ▸ | S7 | A" | 0.000 | 6.454 eV |
| ▸ | S8 | A' | 0.085 | 6.507 eV |
| ▸ | S9 | A" | 0.001 | 6.768 eV |
| ▸ | S10 | A' | 0.385 | 6.783 eV |
| ▸ | S11 | A" | 0.000 | 6.828 eV |
| ▸ | S12 | A' | 0.186 | 6.861 eV |
| ▸ | S13 | A' | 0.078 | 6.922 eV |
| ▸ | S14 | A' | 0.271 | 7.026 eV |
| ▸ | S15 | A" | 0.001 | 7.183 eV |
| ▸ | S16 | A" | 0.001 | 7.341 eV |
| ▸ | S17 | A" | 0.001 | 7.374 eV |
| ▸ | S18 | A" | 0.000 | 7.608 eV |
| ▸ | S19 | A' | 0.093 | 7.662 eV |
| ▸ | S20 | A" | 0.002 | 7.695 eV |
| ▸ | S21 | A" | 0.001 | 7.700 eV |
| ▸ | S22 | A' | 0.115 | 7.744 eV |
| ▸ | S23 | A" | 0.002 | 7.854 eV |
| ▸ | S24 | A" | 0.004 | 7.903 eV |
| ▸ | S25 | A" | 0.004 | 7.925 eV |
| ▸ | S26 | A' | 0.057 | 7.958 eV |
| ▸ | S27 | A' | 0.101 | 8.024 eV |
| ▸ | S28 | A" | 0.001 | 8.064 eV |
| ▸ | S29 | A' | 0.103 | 8.140 eV |
| ▸ | S30 | A" | 0.000 | 8.207 eV |
| ▸ | S31 | A' | 0.000 | 8.240 eV |
| ▸ | S32 | A" | 0.000 | 8.253 eV |
| ▸ | S33 | A" | 0.001 | 8.270 eV |
| ▸ | S34 | A" | 0.000 | 8.312 eV |
| ▸ | S35 | A" | 0.000 | 8.368 eV |
| ▸ | S36 | A" | 0.003 | 8.458 eV |
| ▸ | S37 | A" | 0.002 | 8.474 eV |
| ▸ | S38 | A" | 0.003 | 8.490 eV |
| ▸ | S39 | A' | 0.414 | 8.510 eV |
| ▸ | S40 | A" | 0.000 | 8.602 eV |
| ▸ | S41 | A" | 0.002 | 8.716 eV |
| ▸ | S42 | A" | 0.000 | 8.751 eV |
| ▸ | S43 | A' | 0.139 | 8.767 eV |
| ▸ | S44 | A" | 0.000 | 8.814 eV |
| ▸ | S45 | A' | 0.157 | 8.857 eV |
| ▸ | S46 | A" | 0.001 | 8.859 eV |
| ▸ | S47 | A" | 0.001 | 8.890 eV |
| ▸ | S48 | A" | 0.001 | 8.894 eV |
| ▸ | S49 | A" | 0.001 | 8.989 eV |
| ▸ | S50 | A" | 0.002 | 9.007 eV |
| ▸ | S51 | A' | 0.165 | 9.074 eV |
| ▸ | S52 | A" | 0.000 | 9.113 eV |
| ▸ | S53 | A" | 0.001 | 9.132 eV |
| ▸ | S54 | A" | 0.000 | 9.232 eV |
| ▸ | S55 | A" | 0.000 | 9.293 eV |
| ▸ | S56 | A" | 0.000 | 9.366 eV |
| ▸ | S57 | A" | 0.002 | 9.526 eV |
| ▸ | S58 | A' | 0.015 | 9.527 eV |
| ▸ | S59 | A' | 0.060 | 9.643 eV |
| ▸ | S60 | A" | 0.000 | 9.671 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26575.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:11:18
Added 2026-09-10 19:39:04
Legacy ID None
System
Full Name 2-Chloro-9H-carbazole
Short Name 2-chloro-9H-carbazole
PubChem CID 2752388
Formula C12H8ClN
Mass 201.7 u
Point Group Cs
Orientation xy
Aliases
2-Chlorocarbazole
9H-Carbazole, 2-chloro-
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
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1206 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix