TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.063 | 3.937 eV |
| ▸ | S2 | A' | 0.107 | 4.370 eV |
| ▸ | S3 | A' | 0.246 | 5.001 eV |
| ▸ | S4 | A' | 1.423 | 5.399 eV |
| ▸ | S5 | A' | 0.045 | 5.524 eV |
| ▸ | S6 | A' | 0.352 | 5.798 eV |
| ▸ | S7 | A" | 0.000 | 5.865 eV |
| ▸ | S8 | A' | 0.677 | 5.917 eV |
| ▸ | S9 | A' | 0.027 | 6.198 eV |
| ▸ | S10 | A' | 0.314 | 6.366 eV |
| ▸ | S11 | A' | 0.283 | 6.436 eV |
| ▸ | S12 | A' | 0.276 | 6.637 eV |
| ▸ | S13 | A' | 0.001 | 6.705 eV |
| ▸ | S14 | A" | 0.000 | 6.723 eV |
| ▸ | S15 | A" | 0.000 | 6.816 eV |
| ▸ | S16 | A' | 0.007 | 6.878 eV |
| ▸ | S17 | A" | 0.000 | 6.967 eV |
| ▸ | S18 | A" | 0.000 | 7.018 eV |
| ▸ | S19 | A" | 0.002 | 7.104 eV |
| ▸ | S20 | A" | 0.000 | 7.168 eV |
| ▸ | S21 | A' | 0.096 | 7.179 eV |
| ▸ | S22 | A' | 0.014 | 7.348 eV |
| ▸ | S23 | A" | 0.000 | 7.354 eV |
| ▸ | S24 | A" | 0.004 | 7.406 eV |
| ▸ | S25 | A" | 0.000 | 7.446 eV |
| ▸ | S26 | A' | 0.006 | 7.507 eV |
| ▸ | S27 | A" | 0.000 | 7.578 eV |
| ▸ | S28 | A' | 0.129 | 7.615 eV |
| ▸ | S29 | A' | 0.137 | 7.646 eV |
| ▸ | S30 | A" | 0.002 | 7.684 eV |
| ▸ | S31 | A" | 0.005 | 7.747 eV |
| ▸ | S32 | A" | 0.004 | 7.773 eV |
| ▸ | S33 | A" | 0.002 | 7.817 eV |
| ▸ | S34 | A" | 0.000 | 7.911 eV |
| ▸ | S35 | A' | 0.024 | 7.921 eV |
| ▸ | S36 | A" | 0.000 | 7.950 eV |
| ▸ | S37 | A" | 0.003 | 8.028 eV |
| ▸ | S38 | A' | 0.023 | 8.067 eV |
| ▸ | S39 | A" | 0.000 | 8.118 eV |
| ▸ | S40 | A" | 0.005 | 8.182 eV |
| ▸ | S41 | A' | 0.440 | 8.190 eV |
| ▸ | S42 | A" | 0.003 | 8.291 eV |
| ▸ | S43 | A' | 0.007 | 8.336 eV |
| ▸ | S44 | A" | 0.001 | 8.338 eV |
| ▸ | S45 | A" | 0.001 | 8.366 eV |
| ▸ | S46 | A" | 0.003 | 8.416 eV |
| ▸ | S47 | A" | 0.000 | 8.459 eV |
| ▸ | S48 | A" | 0.001 | 8.462 eV |
| ▸ | S49 | A" | 0.001 | 8.487 eV |
| ▸ | S50 | A' | 0.259 | 8.523 eV |
| ▸ | S51 | A' | 0.107 | 8.572 eV |
| ▸ | S52 | A" | 0.003 | 8.580 eV |
| ▸ | S53 | A" | 0.000 | 8.650 eV |
| ▸ | S54 | A" | 0.000 | 8.666 eV |
| ▸ | S55 | A' | 0.235 | 8.727 eV |
| ▸ | S56 | A" | 0.000 | 8.792 eV |
| ▸ | S57 | A" | 0.001 | 8.831 eV |
| ▸ | S58 | A' | 0.150 | 8.833 eV |
| ▸ | S59 | A" | 0.000 | 8.913 eV |
| ▸ | S60 | A' | 0.179 | 8.929 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18249.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:42:55
Added 2026-09-10 20:09:48
Legacy ID None
System
Full Name 5H-benzo[b]carbazole
Short Name 5h-benzo[b]carbazole
PubChem CID 9202
Formula C16H11N
Mass 217.3 u
Point Group Cs
Orientation xy
Aliases
5H-Benzo[B]-Carbazole
5H-benzo[b]carbazol
Benzo(b)carbazole
benzo[b]carbazole
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 |
|---|---|---|---|---|---|---|---|
| 1376 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix