TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.058 | 4.237 eV |
| ▸ | S2 | — | 0.016 | 4.329 eV |
| ▸ | S3 | — | 0.296 | 4.468 eV |
| ▸ | S4 | — | 0.041 | 4.669 eV |
| ▸ | S5 | — | 0.139 | 4.773 eV |
| ▸ | S6 | — | 0.177 | 4.846 eV |
| ▸ | S7 | — | 0.118 | 4.883 eV |
| ▸ | S8 | — | 0.054 | 5.072 eV |
| ▸ | S9 | — | 0.228 | 5.238 eV |
| ▸ | S10 | — | 0.964 | 5.443 eV |
| ▸ | S11 | — | 0.479 | 5.539 eV |
| ▸ | S12 | — | 0.464 | 5.554 eV |
| ▸ | S13 | — | 0.327 | 5.567 eV |
| ▸ | S14 | — | 0.020 | 5.591 eV |
| ▸ | S15 | — | 0.240 | 5.601 eV |
| ▸ | S16 | — | 0.070 | 5.664 eV |
| ▸ | S17 | — | 0.094 | 5.717 eV |
| ▸ | S18 | — | 0.011 | 5.764 eV |
| ▸ | S19 | — | 0.088 | 5.829 eV |
| ▸ | S20 | — | 1.064 | 5.934 eV |
| ▸ | S21 | — | 0.013 | 5.984 eV |
| ▸ | S22 | — | 0.053 | 6.013 eV |
| ▸ | S23 | — | 0.009 | 6.050 eV |
| ▸ | S24 | — | 0.226 | 6.271 eV |
| ▸ | S25 | — | 0.007 | 6.304 eV |
| ▸ | S26 | — | 0.502 | 6.352 eV |
| ▸ | S27 | — | 0.033 | 6.442 eV |
| ▸ | S28 | — | 0.060 | 6.498 eV |
| ▸ | S29 | — | 0.021 | 6.532 eV |
| ▸ | S30 | — | 0.033 | 6.539 eV |
| ▸ | S31 | — | 0.003 | 6.562 eV |
| ▸ | S32 | — | 0.006 | 6.580 eV |
| ▸ | S33 | — | 0.043 | 6.632 eV |
| ▸ | S34 | — | 0.022 | 6.671 eV |
| ▸ | S35 | — | 0.021 | 6.691 eV |
| ▸ | S36 | — | 0.043 | 6.710 eV |
| ▸ | S37 | — | 0.025 | 6.758 eV |
| ▸ | S38 | — | 0.008 | 6.799 eV |
| ▸ | S39 | — | 0.044 | 6.812 eV |
| ▸ | S40 | — | 0.000 | 6.847 eV |
| ▸ | S41 | — | 0.149 | 6.862 eV |
| ▸ | S42 | — | 0.010 | 6.868 eV |
| ▸ | S43 | — | 0.000 | 6.879 eV |
| ▸ | S44 | — | 0.061 | 6.897 eV |
| ▸ | S45 | — | 0.060 | 6.933 eV |
| ▸ | S46 | — | 0.041 | 6.975 eV |
| ▸ | S47 | — | 0.129 | 7.018 eV |
| ▸ | S48 | — | 0.005 | 7.051 eV |
| ▸ | S49 | — | 0.774 | 7.061 eV |
| ▸ | S50 | — | 0.061 | 7.126 eV |
| ▸ | S51 | — | 0.031 | 7.152 eV |
| ▸ | S52 | — | 0.036 | 7.175 eV |
| ▸ | S53 | — | 0.024 | 7.202 eV |
| ▸ | S54 | — | 0.034 | 7.232 eV |
| ▸ | S55 | — | 0.010 | 7.236 eV |
| ▸ | S56 | — | 0.029 | 7.250 eV |
| ▸ | S57 | — | 0.008 | 7.251 eV |
| ▸ | S58 | — | 0.010 | 7.264 eV |
| ▸ | S59 | — | 0.078 | 7.293 eV |
| ▸ | S60 | — | 0.022 | 7.313 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -172963.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:42:22
Added 2026-09-15 07:29:02
Legacy ID None
System
Full Name 3,6-Dibromo-9-triphenylen-2-ylcarbazole
Short Name 3,6-dibromo-9-triphenylen-2-ylcarbazole
PubChem CID 89492331
Formula C30H17Br2N
Mass 551.3 u
Point Group C1
Orientation xy
Aliases 9H-Carbazole, 3,6-dibromo-9-(2-triphenylenyl)-
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 |
|---|---|---|---|---|---|---|---|
| 2103 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix