TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.038 | 4.419 eV |
| ▸ | S2 | A' | 0.187 | 4.867 eV |
| ▸ | S3 | A' | 0.263 | 5.471 eV |
| ▸ | S4 | A" | 0.000 | 5.534 eV |
| ▸ | S5 | A' | 0.072 | 5.916 eV |
| ▸ | S6 | A' | 1.256 | 6.050 eV |
| ▸ | S7 | A" | 0.000 | 6.177 eV |
| ▸ | S8 | A' | 0.146 | 6.439 eV |
| ▸ | S9 | A" | 0.000 | 6.482 eV |
| ▸ | S10 | A' | 0.645 | 6.627 eV |
| ▸ | S11 | A' | 0.008 | 6.807 eV |
| ▸ | S12 | A' | 0.004 | 6.878 eV |
| ▸ | S13 | A" | 0.001 | 6.900 eV |
| ▸ | S14 | A" | 0.000 | 6.910 eV |
| ▸ | S15 | A' | 0.013 | 6.916 eV |
| ▸ | S16 | A" | 0.001 | 7.138 eV |
| ▸ | S17 | A' | 0.248 | 7.210 eV |
| ▸ | S18 | A" | 0.000 | 7.273 eV |
| ▸ | S19 | A' | 0.053 | 7.319 eV |
| ▸ | S20 | A" | 0.002 | 7.466 eV |
| ▸ | S21 | A" | 0.000 | 7.501 eV |
| ▸ | S22 | A' | 0.233 | 7.545 eV |
| ▸ | S23 | A" | 0.002 | 7.598 eV |
| ▸ | S24 | A" | 0.000 | 7.657 eV |
| ▸ | S25 | A" | 0.003 | 7.690 eV |
| ▸ | S26 | A' | 0.141 | 7.738 eV |
| ▸ | S27 | A" | 0.001 | 7.784 eV |
| ▸ | S28 | A" | 0.010 | 7.850 eV |
| ▸ | S29 | A" | 0.000 | 7.921 eV |
| ▸ | S30 | A" | 0.002 | 7.928 eV |
| ▸ | S31 | A' | 0.184 | 7.991 eV |
| ▸ | S32 | A" | 0.002 | 8.063 eV |
| ▸ | S33 | A' | 0.065 | 8.112 eV |
| ▸ | S34 | A" | 0.002 | 8.134 eV |
| ▸ | S35 | A" | 0.000 | 8.255 eV |
| ▸ | S36 | A" | 0.000 | 8.271 eV |
| ▸ | S37 | A' | 0.040 | 8.341 eV |
| ▸ | S38 | A" | 0.002 | 8.353 eV |
| ▸ | S39 | A" | 0.000 | 8.389 eV |
| ▸ | S40 | A" | 0.000 | 8.463 eV |
| ▸ | S41 | A" | 0.000 | 8.593 eV |
| ▸ | S42 | A" | 0.000 | 8.612 eV |
| ▸ | S43 | A" | 0.000 | 8.617 eV |
| ▸ | S44 | A' | 0.291 | 8.633 eV |
| ▸ | S45 | A" | 0.001 | 8.732 eV |
| ▸ | S46 | A" | 0.003 | 8.781 eV |
| ▸ | S47 | A' | 0.337 | 8.813 eV |
| ▸ | S48 | A" | 0.001 | 8.891 eV |
| ▸ | S49 | A" | 0.002 | 8.955 eV |
| ▸ | S50 | A" | 0.000 | 8.981 eV |
| ▸ | S51 | A' | 0.045 | 9.005 eV |
| ▸ | S52 | A" | 0.005 | 9.006 eV |
| ▸ | S53 | A" | 0.001 | 9.068 eV |
| ▸ | S54 | A" | 0.001 | 9.129 eV |
| ▸ | S55 | A" | 0.001 | 9.155 eV |
| ▸ | S56 | A" | 0.000 | 9.211 eV |
| ▸ | S57 | A" | 0.003 | 9.236 eV |
| ▸ | S58 | A' | 0.271 | 9.301 eV |
| ▸ | S59 | A' | 0.021 | 9.361 eV |
| ▸ | S60 | A" | 0.001 | 9.394 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84102.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:29:41
Added 2026-09-10 19:53:38
Legacy ID None
System
Full Name 3-Bromo-9H-carbazole
Short Name 3-bromocarbazole
PubChem CID 252446
Formula C12H8BrN
Mass 246.1 u
Point Group Cs
Orientation xy
Aliases 9H-carbazole, 3-bromo-
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 |
|---|---|---|---|---|---|---|---|
| 1286 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix