TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.057 | 4.480 eV |
| ▸ | S2 | A' | 0.175 | 4.925 eV |
| ▸ | S3 | A" | 0.000 | 5.488 eV |
| ▸ | S4 | A' | 0.178 | 5.532 eV |
| ▸ | S5 | A' | 0.196 | 5.943 eV |
| ▸ | S6 | A' | 1.044 | 6.047 eV |
| ▸ | S7 | A" | 0.000 | 6.154 eV |
| ▸ | S8 | A' | 0.217 | 6.471 eV |
| ▸ | S9 | A" | 0.000 | 6.518 eV |
| ▸ | S10 | A' | 0.598 | 6.725 eV |
| ▸ | S11 | A' | 0.100 | 6.831 eV |
| ▸ | S12 | A' | 0.057 | 6.930 eV |
| ▸ | S13 | A" | 0.000 | 6.989 eV |
| ▸ | S14 | A' | 0.010 | 7.044 eV |
| ▸ | S15 | A' | 0.193 | 7.082 eV |
| ▸ | S16 | A" | 0.000 | 7.154 eV |
| ▸ | S17 | A" | 0.002 | 7.214 eV |
| ▸ | S18 | A" | 0.000 | 7.253 eV |
| ▸ | S19 | A" | 0.004 | 7.435 eV |
| ▸ | S20 | A" | 0.000 | 7.498 eV |
| ▸ | S21 | A' | 0.032 | 7.540 eV |
| ▸ | S22 | A" | 0.003 | 7.656 eV |
| ▸ | S23 | A" | 0.000 | 7.716 eV |
| ▸ | S24 | A' | 0.004 | 7.726 eV |
| ▸ | S25 | A" | 0.003 | 7.758 eV |
| ▸ | S26 | A' | 0.122 | 7.761 eV |
| ▸ | S27 | A" | 0.004 | 7.774 eV |
| ▸ | S28 | A" | 0.006 | 7.905 eV |
| ▸ | S29 | A' | 0.164 | 7.964 eV |
| ▸ | S30 | A" | 0.003 | 8.052 eV |
| ▸ | S31 | A" | 0.000 | 8.102 eV |
| ▸ | S32 | A" | 0.001 | 8.135 eV |
| ▸ | S33 | A" | 0.000 | 8.169 eV |
| ▸ | S34 | A' | 0.068 | 8.212 eV |
| ▸ | S35 | A" | 0.000 | 8.321 eV |
| ▸ | S36 | A" | 0.001 | 8.367 eV |
| ▸ | S37 | A" | 0.000 | 8.374 eV |
| ▸ | S38 | A" | 0.001 | 8.441 eV |
| ▸ | S39 | A' | 0.375 | 8.548 eV |
| ▸ | S40 | A' | 0.458 | 8.553 eV |
| ▸ | S41 | A" | 0.001 | 8.563 eV |
| ▸ | S42 | A" | 0.001 | 8.666 eV |
| ▸ | S43 | A" | 0.000 | 8.668 eV |
| ▸ | S44 | A" | 0.000 | 8.696 eV |
| ▸ | S45 | A" | 0.000 | 8.716 eV |
| ▸ | S46 | A" | 0.001 | 8.765 eV |
| ▸ | S47 | A' | 0.036 | 8.846 eV |
| ▸ | S48 | A" | 0.002 | 8.863 eV |
| ▸ | S49 | A" | 0.001 | 8.898 eV |
| ▸ | S50 | A" | 0.000 | 8.916 eV |
| ▸ | S51 | A' | 0.323 | 9.022 eV |
| ▸ | S52 | A" | 0.004 | 9.056 eV |
| ▸ | S53 | A" | 0.000 | 9.082 eV |
| ▸ | S54 | A" | 0.001 | 9.145 eV |
| ▸ | S55 | A' | 0.155 | 9.148 eV |
| ▸ | S56 | A" | 0.000 | 9.198 eV |
| ▸ | S57 | A" | 0.005 | 9.270 eV |
| ▸ | S58 | A" | 0.000 | 9.325 eV |
| ▸ | S59 | A' | 0.071 | 9.351 eV |
| ▸ | S60 | A" | 0.000 | 9.418 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84102.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:32:20
Added 2026-09-10 19:19:46
Legacy ID None
System
Full Name 1-Bromo-9H-carbazole
Short Name 1-Bromo-9H-carbazole
PubChem CID 11230335
Formula C12H8BrN
Mass 246.1 u
Point Group Cs
Orientation xy
Aliases
1-bromocarbazole
9H-Carbazole, 1-bromo-
bromo-carbazole
bromocarbazole
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 |
|---|---|---|---|---|---|---|---|
| 1108 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix